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In the title compound, C27H19O3N, the dihedral angle between the aromatic rings of the biphenyl unit is 38.14 (2)° and the C—O—C—C torsion angle in the benzyloxy benzene fragment is 179.1 (2)°. In the crystal, the molecules are linked by weak C—H...O interactions forming S(9) chains propagating along [010]. The most important contributions to the Hirshfeld surface arise from H...H (32.4%) and C...H/H...C (37.0%) contacts. [ABSTRACT FROM AUTHOR]

In this present investigation, a new series of functionalized hybrid compounds containing three bioactive triheterocyclic templates, pyrazolines, thiazolidinones, and indolones are designed and synthesized via multicomponent, one-pot reaction of 3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide with various substituted isatin derivatives and chloroacetic acid in the presence of fused sodium acetate and glacial acetic acid viz ring closure mechanism followed by dehydration. The formation of new scaffolds 4–7(a–c) is evidenced by analytical and spectral studies. The single-crystal X-ray diffraction study supported the molecular structure of compound 4a as a triclinic crystal system with a P 1 ¯ space group and Z = 2. Interestingly, the compound is crystallized with two molecules (A/B) and one water molecule in the asymmetric unit, and the crystal packing is stabilized by intra and intermolecular hydrogen bonds. To quantify the percentage of intermolecular contacts and electrostatic potential distribution in crystal packing, Hirshfeld surface analysis was performed. All the compounds were screened for their preliminary antimicrobial activity against a panel of bacterial and fungal strains. The newly synthesized compounds exhibited fairly encouraging in vitro antibacterial activity, so the validation of the potent compound was done by docking against the antibacterial target Escherichia coli FabH (PDB: 5BNS). The virtual screening is focused on ADME and drug-likeliness properties to identify their putative ligand-protein interactions using Schrödinger software. [ABSTRACT FROM AUTHOR]

In the title compound, C27H19O3N, the dihedral angle between the aromatic rings of the biphenyl unit is 38.14 (2)° and the C--O--C--C torsion angle in the benz­yloxy benzene fragment is 179.1 (2)°. In the crystal, the mol­ecules are linked by weak C--H⋯O inter­actions forming S(9) chains propagating along [010]. The most important contributions to the Hirshfeld surface arise from H⋯H (32.4%) and C⋯H/H⋯C (37.0%) contacts. [ABSTRACT FROM AUTHOR]

Paracetamol is an important analgesic and antipyretic drug showing poor tabletability. Among the various approaches used to improve this property, understanding the forces that govern the crystal packing is revealed to be crucial. We prepared three stable compounds: (par)2∙(nap) (1), (par)∙(quin) (2), and (par)∙(acr) (3) (nap—naphthalene, quin—quinoline, acr—acridine) being cocrystals or solvate. The structural studies showed that all the reported compounds are composed of alternately arranged layers of paracetamol and coformer. Several supramolecular motifs in the paracetamol layer were identified: R 4 4 (22) in (1); R 6 4 (20) and R 2 2 (8) in (2); and R 2 2 (8), R 4 2 (12), and R 4 4 (26) rings in (3). The stability of the crystal network was studied by interactions analysis performed by Hirshfeld surface and fingerprint approaches and the energy between the closest units in the crystal network was calculated. It showed that the strongest interactions were found between blocks connected by N-H⋯O=C and O-H⋯O/N hydrogen bonds due to an important coulombic factor. The dispersive energy becomes important for tail-to-tail (and head-to-tail) arranged paracetamol units, and it prevails in the case of stacking interactions between coformer molecules. The importance of dispersive forces increases with the size of the aromatic system of the coformer. XAS studies confirmed the successful preparation of compounds and provided some details about electron structure. [ABSTRACT FROM AUTHOR]

A new Cobalt(II)‐based metal–organic framework (MOF) with composition [Co2(μ2‐OH)(L)(bib)·H2O·2DMA]n(1) (H3L = 5‐[4′‐carboxylphenoxy] isophthalic acid, bib = 1, 4‐bis[1‐imidazolyl]benzene, DMA = dimethylacetamide) has been solvothermally synthesized and characterized. The MOF exhibits unprecedented topology with Schläfli symbol (43)2(4.66.1686) and display optical band gap of 3.68 eV and hence utilized as photocatalyst to photodegrade antibiotics such as metronidazole, tinidazole, nitrofurantoin, and dimetridazole. Among these antibiotics, it displays exceptional photocatalytic degradation of nitrofurantoin. Additional studies suggest that at pH 5 and 5 mg/L dosage of 1, 99.66% of nitrofurantoin decomposes at its 40 ppm concentration. Further, mechanistic pathway for light‐driven nitrofurantoin decomposition has been explored by utilizing experimental, namely, radical trapping experiments and computational techniques employing density of states and Hirshfeld surface analyses. [ABSTRACT FROM AUTHOR]

The present study focuses on the synthesis and structural characterization of a novel dinuclear CuII complex, [trichloridocopper(II)]-μ-chlorido-{bis[2-hydroxy-N′-(propan-2-ylidene)benzohydrazide]copper(II)} monohydrate, [Cu2Cl4(C10H12N2O2)2]·H2O or [Cu(H2L)2(μ-Cl)CuCl3]·H2O [H2L = 2-hydroxy-N′-(propan-2-ylidene)benzohydrazide]. The complex crystallizes in the monoclinic space group P21/n with one molecule of water, which forms interactions with the ligands. The first copper ion is penta-coordinated to two benzohydrazine-derived ligands via two nitrogen and two oxygen atoms, and one bridging chloride, which is also coordinated by the second copper ion alongside three terminal chlorines in a distorted tetrahedral geometry. The arrangement around the first copper ion exhibits a distorted geometry intermediate between trigonal bipyramidal and square pyramidal. In the crystal, chains are formed via intermolecular interactions along the a-axis direction, with subsequent layers constructed through hydrogen-bonding interactions parallel to the ac plane, and through slipped π–π stacking interactions parallel to the ab plane, resulting in a three-dimensional network. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis. Residual electron density from disordered methanol molecules in the void space could not be reasonably modelled, thus a solvent mask was applied. [ABSTRACT FROM AUTHOR]

Norfloxacin (NORF) is a broad-spectrum quinolone that is widely utilized for the treatment of various bacterial infections and is considered one of the most commonly used fluoroquinolone antibiotics. However, NORF's clinical utility is limited by its poor water solubility and relatively low oral bioavailability. This study presents an optimization and synergistic enhancement approach through salt/co-crystal, aiming to maximize the biopharmaceutical properties of NORF with the use of phenolic acid. Following this strategy, two new hydrate salts of NORF with phenolic acid, namely, NORF—3,5-DBA hydrate (salt 1) and NORF—VA hydrate (salt 2), were prepared and systematically confirmed. Two hydrate salts were produced by means of the slow evaporation crystallization method, and the structures were determined through single-crystal X-ray diffraction (SCXRD). Additionally, powder X-ray diffraction (PXRD), Fourier-transform infrared (FT-IR) spectroscopy, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and high-performance liquid chromatography (HPLC) were applied to analyze the features of the two salts. The experimental results indicated that the formation of the two salts could enhance the solubility and improve the release behavior of NORF. Interestingly, the physicochemical properties of NORF were significantly improved as a result, leading to an enhancement in its antibacterial activity. This was demonstrated by the enhanced inhibition of bacterial strains and the lower minimum inhibitory concentration values. [ABSTRACT FROM AUTHOR]

Twelve spiro thiazolidinone compounds (A–L) were synthesized via either conventional thermal or ultrasonication techniques using Fe2O3 nanoparticles. The modification of the traditional procedure by using Fe2O3 nanoparticles led to enhancement of the yield of the desired candidates to 78–93% in approximately half reaction time compared with 58–79% without catalyst. The products were fully characterized using different analytical and spectroscopic techniques. The structure of the two derivatives 4-phenyl-1-thia-4-azaspirodecan-3-one (A) and 4-(p-tolyl)-1-thia-4-azaspirodecan-3-one (B) were also determined using single crystal X-ray diffraction and Hirshfeld surface analysis. The two compounds (A and B) were crystallized in the orthorhombic system with Pbca and P212121 space groups, respectively. In addition, the crystal packing of compounds revealed the formation of supramolecular array with a net of intermolecular hydrogen bonding interactions. The energy optimized geometries of some selected derivatives were performed by density functional theory (DFT/B3LYP). The reactivity descriptors were also calculated and correlated with their biological properties. All the reported compounds were screened for antimicrobial inhibitions. The two derivatives, F and J, exhibited the highest levels of bacterial inhibition with an inhibition zone of 10–17 mm. Also, the two derivatives, F and J, displayed the most potent fungal inhibition with an inhibition zone of 15–23 mm. Molecular docking investigations of some selected derivatives were performed using a B-DNA (PDB: 1BNA) as a macromolecular target. Structure and activity relationship of the reported compounds were correlated with the data of antimicrobial activities and the computed reactivity parameters. [ABSTRACT FROM AUTHOR]

The solid-state structure of triazaphenalenium hexahydropyrimidopyrimidinium bistosylate has been determined by single-crystal X-ray crystallography (Cc, Z = 4, a = 8.407(2) Å, b = 8.407(2) Å, c = 25.678(6) Å, β = 92.610(4)°, R1 = 0.0583), marking the first time that a tricyclic guanidinium-type carbocation has been structurally characterized. The orthoamide moiety in the triazaphenalenium ion was planar, and density functional theory calculations on the free triazaphenalenium ion indicated that the central carbon was the locus of positive charge in this ion. Hirshfeld surfaces and fingerprint plots of the packing in this structure revealed numerous weak (e.g., C-H···O, C-H···π) interactions among the ions in the compound. These ions were arranged in columns, each consisting of tosylate ions interdigitated with either triazaphenalenium or hexahydropyrimidopyrimidinium ions. These columns were linked by N–H···O hydrogen bonds between the hexahydropyrimidopyrimidinium moiety in one column and one of the two tosylates in a neighboring column. The net result of these packing forces was a layering of these columns in the bulk, with a polar (sulfonate-dominated) surface on one face of each layer and a nonpolar (methylene-dominated) surface on the opposite face. [ABSTRACT FROM AUTHOR]

Benzoxazine dimers are a group of compounds with a variety of properties, such as anticancer properties and good chelating behaviors. The modification of the benzoxazine dimers can be carried out on the OH groups as well as the benzene moiety. There are several works reported on the property adjustment involving the use of different substituent groups on the benzene ring. Only a few works described the properties and crystallographic studies of the OH-modified benzoxazine dimer. The repulsion forces between two bulky benzoyl groups push them to be more distant compared to the unmodified benzoxazine dimer. According to the crystallographic information, the C—H···O, C—H···π, and π···π interactions hold neighbor molecules together, which consequently stabilize the crystal structure. Thermal analyses (TGA and DSC) reveal that the synthesized benzoated benzoxazine dimer is stable up to 175 °C. Hirshfeld surface analysis confirmed the presence of the C—H···O and C—H···π interactions as seen from the high contributions of the following contacts: H···H (60.6%), H···C/C···H (25.1%), and H···O/O···H (12.3%). Moreover, the observed π···π interaction is supported by the shape-index property of the corresponding Hirshfeld surface. For the solid-state photoluminescence of the di-benzoated benzoxazine dimer recorded at the excitation wavelength range from 265 to 320 nm, the emission peak at 490 nm is observed together with another peak or shoulder in the range of 440–480 nm. For all the excitation wavelengths studied, the di-benzoated dimer emits the fluorescence in the blue color shades (CIE coordinate of x at 0.137–0.142 and y at 0.200–0.262). The photoluminescence property is found to originate by the benzoate modification of the benzoxazine dimer. [ABSTRACT FROM AUTHOR]

The single crystals of the title compound (1) were grown from a water solution. The compound crystallizes in the centrosymmetric space group P21/c of the monoclinic system with eight molecules per unit cell. Multiple recrystallizations of the crystals from heavy water gives deuterated analogue 1d. The asymmetric unit of 1 contains two salt molecules. Both independent cations interact with anions via N−H...O hydrogen bonds with R22(8) and R21(6) graphs forming 1:1 salt molecules. Both salt molecules are linked by additional N−H...O and O−H...O hydrogen bonds with a graph R22(9). The oppositely charged components of the crystals, i.e., 1-(diaminomethylene)thiouron-1-ium cations and 2,3-pyridine-dicarboxylate anions, interact each other forming three-dimensional supramolecular hydrogen bonded network. The interactions between the components as well as between the 1:1 salt molecules were analysed using the Hirshfeld surface. The compound was also characterized by vibrational spectroscopy. The vibrational bands were interpreted based on the optimized structure and force field calculations of normal coordinates based on the density functional theory (DFT) with the base set 6-31G(d,p). Isotopic frequency shift and potential energy distribution (PED) were used to assign the bands. The electronic absorption spectra of 1 in the gas phase, as well as in polar and non-polar solvents, were calculated. [ABSTRACT FROM AUTHOR]

A series of novel salts based on aromatic polyamines and 2,3-pyrazinedicarboxylic acid, such as C10H12N6O5 (1), C10H9ClN6O4 (2), C11H10N8O4 (3), and C14H17N16O5.5 (4) or 3,4-thiophenedicarboxylic acid, such as C10H10N4O4S (5), C10H9ClN4O4S (6), and C10H10N4O4S2 (7), were synthesized and characterized by single-crystal X-ray diffraction. All compounds crystallize in a monoclinic space group. The structure was subjected to complex Hirshfeld surface analysis, molecular electrostatic potential, enrichment ratio, and energy framework calculations. The influence of different cations on the packing of 3-carboxypyrazine-2-carboxylate and 4-carboxythiophene-3-carboxylate anions in the crystal lattice was studied. O...H/H...O interactions are the main contributor in all crystals. In addition, in a series of pyrazine-containing structures, N(C)...H/H...N(C) interactions have relevance, while in a series of thiophene-based compounds, C...H/H...C and S...H(O)/H(O)...S. In addition, Cl-based interactions are observed in compound 2. According to the enrichment ratio calculations, O...H/H...O and C...C are the most preferable interactions in all structures. The energy frameworks are dominated by the dispersive contribution, only in compound 3 is the electrostatic term dominant. The analyzed structures reveal intra- and intermolecular recurrent supramolecular synthons. In both series of crystals, the robust H-bonded centrosymmetric dimer R22(8) as homo- or as heterosynthon (in compounds 2, 3, 6, and 7) and the intramolecular synthon S(7) generated by O-H...O interactions (in compounds 2, 6, and 7) are present. The supramolecular patterns formed by π...π (C...C) and C-O(Cl,S)...C are also noticeable. Notably, a dual synthon linking the supramolecular chain via π...π interactions and the homosynthon R22(8) via N-H...N interactions is visible in both series of new salts. A library of H-bonding motifs at diverse levels of supramolecular architecture is provided. We extended the analysis of intramolecular H-bonding motifs to similar structures deposited in the Cambridge Structural Database. Another important feature is the existence of an intramolecular O...H...O bridge between two neighboring carboxylic groups as substituents in anions in compounds 3 and 5. In this context, we performed quantum theory of atoms-in-molecule calculations to reveal more details. [ABSTRACT FROM AUTHOR]

A new one‐dimensional thiocyanate‐bridged cobalt(III) Schiff base complex, namely, catena‐poly[[[4‐bromo‐2‐((Z)‐{[2‐(thiophen‐2‐yl)ethyl]imino}methyl)phenolato‐κ2N,O]cobalt(III)]‐μ‐thiocyanato‐κ2N:S], [Co(SCN)(C13H11BrNOS)2]n or [Co(μ1,3‐SCN)L2]n (1), where HL is 4‐bromo‐2‐((Z)‐{[2‐(thiophene‐2‐yl)ethyl]imino}methyl)phenol, a bidentate Schiff base prepared from the condensation reaction of 5‐bromosalicylaldehyde and 2‐(thiophen‐2‐yl)ethylamine, has been synthesized by stirring Co(ClO4)2·6H2O, the Schiff base HL and ammonium thiocyanate (in a 1:2:1 molar ratio) in ethanol medium. The complex was characterized by FT–IR, electronic spectra and single‐crystal X‐ray diffraction (SC‐XRD) studies. The SC‐XRD data suggest that the compound crystallizes in the orthorhombic space group Pca21. The CoIII ion in 1 adopts a distorted octahedral geometry, the metal sites being six‐coordinated by one thiocyanate N atom and one thiocyanate S atom in apical positions, and by two imine N atoms and two phenolate O atoms from two anionic L− ligands which form the basal plane. The thiocyanate ligand acts as a μ‐1,3 bridge, joining neighbouring CoIII atoms and forming a uniform zigzag one‐dimensional polymeric chain. The crystallographic data were also used in the Hirshfeld surface (HS) analysis, which aimed to investigate the nature and quantitative significance of any noncovalent intermolecular interactions inside the crystal lattice. The crystal void parameters have also been computed and show the molecules to be tightly packed. [ABSTRACT FROM AUTHOR]

Starting from [Mn(C5H4Br)(PPh3)(CO)2] (1a), the cymantrenyl thioethers [Mn(C5H4SMe)(PPh3)(CO)2] (1b) and [Mn{C5H4–nBr(SMe)n}(PPh3)(CO)2] (n = 1 for compound 2, n = 2 for 3 and n = 3 for 4) were obtained, using either n‐butyllithium (n‐BuLi), lithium diisopropylamide (LDA) or lithium tetramethylpiperidide (LiTMP) as base, followed by electrophilic quenching with MeSSMe. Stepwise consecutive reaction of [Mn(C5Br5)(PPh3)(CO)2] with n‐BuLi and MeSSMe led finally to [Mn{C5(SMe)5}(PPh3)(CO)2] (11), only the fifth complex to be reported containing a perthiolated cyclopentadienyl ring. The molecular and crystal structures of 1b, 3, 4 and 11 were determined and were studied for the occurrence of S...S and S...Br interactions. It turned out that although some interactions of this type occurred, they were of minor importance for the arrangement of the molecules in the crystal. [ABSTRACT FROM AUTHOR]

Two ionic hydrogen‐bonded organic frameworks (iHOFs) assembled from 4‐cyano‐N‐(4‐cyanobenzyl)pyridinium, have been crystallized with Br− and antimony(III) pentabromide, [SbBr5]2−, as counter‐ions and characterized. These are 4‐cyano‐N‐(4‐cyanobenzyl)pyridinium bromide, C14H10N3+·Br−, and bis[4‐cyano‐N‐(4‐cyanobenzyl)pyridinium] antimony(III) pentabromide, (C14H10N3)2[SbBr5]. The CH...NC interactions induced by templating anions construct disparate frameworks. Hirshfeld surface analysis indicated that these crystals exhibit two types of hydrogen‐bonding interactions, specifically CH...NC and CH...Br. Consecutive reverse‐parallel CH...NC hydrogen‐bonding interactions in these crystals induced the formation of a large number of CH...NC bonds which exhibit both cis and trans configurations. [ABSTRACT FROM AUTHOR]

The single crystal of the title compound Diethyl 1-(4-nitrobenzyl)-4-(4-nitrophenyl)-2,2-dioxooctahydro-2-pyrrolo[2,1-c]1,4thiazine-1,3-dicarboxylate was grown and characterized by single crystal X-ray diffraction technique. Further, Hirshfeld surface, quantum chemical, and molecular docking analyses of the compound were carried out. The title compound was crystallized in a triclinic crystal system with a centrosymmetric space group of P-1 and has one molecule in the asymmetric unit. The stability of the grown crystal structure was confirmed by the C-H...O and π...π interactions. The hydrogen bonding features were analyzed and the prominent intermolecular interactions present in the structure were investigated using Hirshfeld surface analysis. The interaction energy between pairs of the molecule was obtained from Energy Framework analysis. The molecular structure of the title compound was optimized using density functional theory calculation in the ground state and the calculated structural parameters of the compound were compared with the experimental XRD data. Mulliken atomic charge distribution and frontier molecular orbitals analyses were also carried out to validate the reactivity of the title molecule. Molecular docking studies confirm that the title compound has potent inhibitory nature against the human mutant HIV-1 reverse transcriptase protein. Thus, the present study paves the way for the development of a novel HIV-1 drug. [ABSTRACT FROM AUTHOR]

Nitrilotris(methylenephenylphosphinic) acid (NTPAH3) was silylated using hexamethyldisilazane to produce the tris(trimethylsilyl) derivative NTPA(SiMe3)3. From the latter, upon alcoholysis in chloroform, NTPAH3 could be recovered. Thus, a new modification of that phosphinic acid formed. Meanwhile, NTPAH3 synthesized in aqueous hydrochloric acid crystallized in the space group P3c1 with the formation of O-H⋅⋅⋅O H-bonded networks (NTPAH3P), in chloroform crystals in the space group R3c formed (NTPAH3M), the constituents of which are individual molecules with exclusively intramolecular O-H⋅⋅⋅O hydrogen bonds. Both solids, NTPAH3P and NTPAH3M, were characterized by single-crystal X-ray diffraction, multi-nuclear (1H, 13C, 31P) solid-state NMR spectroscopy, and IR spectroscopy as well as quantum chemical calculations (both of their individual constituents as isolated molecules as well as in the periodic crystal environment). In spite of the different stabilities of their constituting molecular conformers, the different crystal packing interactions rendered the modifications of NTPAH3P and NTPAH3M similarly stable. In both solids, the protons of the acid are engaged in cyclic (O=P–O–H)3 H-bond trimers. Thus, the trialkylamine N atom of this compound is not protonated. IR and 1H NMR spectroscopy of these solids indicated stronger H-bonds in the (O=P–O–H)3 H-bond trimers of NTPAH3M over those in NTPAH3P. [ABSTRACT FROM AUTHOR]

The current article reports the investigation of three new Ni(II) complexes with ONS-donor dithiocarbazate ligands: [Ni(L1)PPh3] (1), [Ni(L2)PPh3] (2), and [Ni(L2)Py] (3). Single-crystal X-ray analyses revealed mononuclear complexes with a distorted square planar geometry and the metal centers coordinated with a doubly deprotonated dithiocarbazate ligand and coligand pyridine or triphenylphosphine. The non-covalent interactions were investigated by the Hirshfeld surface and the results revealed that the strongest interactions were π⋅⋅⋅π stacking interactions and non-classical hydrogen bonds C–H···H and C–H···N. Physicochemical and spectroscopic methods indicate the same structures in the solid state and solution. The toxicity effects of the free ligands and Ni(II) complexes were tested on the human breast cancer cell line MCF-7 and non-malignant breast epithelial cell line MCF-10A. The half-maximal inhibitory concentration (IC50) values, indicating that the compounds were potent in inhibiting cell growth, were obtained for both cell lines at three distinct time points. While inhibitory effects were evident in both malignant and non-malignant cells, all three complexes demonstrated lower IC50 values for malignant breast cell lines than their non-malignant counterparts, suggesting a stronger impact on cancerous cell lines. Furthermore, molecular docking studies were performed showing the complex (2) as a promising candidate for further therapeutic exploration. [ABSTRACT FROM AUTHOR]

This research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P 1 ¯ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl–H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV–Visible spectroscopy is 3.48 eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a frequency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of − 13%, suggesting the suitability of the sample for IR radiation detection applications. [ABSTRACT FROM AUTHOR]

The quality 2-amino-5-chloropyridinium 4-aminobenzoate (2A5ClP4AB) single crystals were grown in methanol solvent by employing the solvent evaporation technique. The stoichiometry ratio of 2A5ClP4AB was confirmed by microanalysis. The melting point, decomposition, crystalline phase, purity, and specific heat capacity of 2A5ClP4AB crystal were explored by thermogravimetric-differential thermal analyses (TG–DTA), differential scanning calorimetry (DSC), and modulated scanning calorimetry (MDSC) methods. The various dielectric properties of 2A5ClP4AB single crystal concerning temperature and frequency were examined by dielectric measurements. The nonlinear optical (NLO) parameters such as dipole moment, polarizability, first-order hyperpolarizability, and second-order hyperpolarizabilities of the 2A5ClP4AB molecule were computed using density functional theory (DFT) by utilizing the Gaussian 09 program. The figured HOMO–LUMO energies of 2A5ClP4AB demonstrate the occurrence of a charge transfer mechanism, whereas the MESP map illustrates how various molecular interactions took place in it. Hirshfeld surface analyses helped to decode the nature of the interactions and packing structure of the crystals. The above studies were intended to explore the structural, thermal, electrical and NLO properties of 2A5ClP4AB and also to strengthen its effectiveness for optoelectronic and frequency conversion applications. [ABSTRACT FROM AUTHOR]

A vanadium(IV) Schiff base complex derived from salicylaldehyde and L-alanine with phenanthroline as co-ligand viz. [VIVO(salala)(phen)]1.66H2O (where salala = Schiff base derived from salicylaldehyde and L-alanine, phen = 1,10-phenanthroline) have been synthesized and its structure determined by single crystal X-ray diffraction. The crystal lattice parameters of the complex was determined by single crystal X-ray diffraction with lattice parameters, a = 18.4361 [5] Å, b = 22.4926 [6] Å, c = 12.4035 [6] Å, β = 126.904 [1]°, C2 space group, Z = 2. In the crystal, the V(IV) ions are in distorted octahedral geometry, coordinated to two oxygen atoms and one nitrogen atom of Schiff base ligand and two phenanthroline nitrogen atoms. The π···π stacking interactions as well as C–H···O hydrogen bonds were found to play an important role in the self-assembly of the complex molecules. The non-covalent interactions of the complex were further evaluated by Hirshfeld Surface Analysis. Spectroscopic characterization of the complex by Infrared and UV–visible spectroscopic techniques is also reported. Crystal structure of a vanadium(IV) Schiff base complex derived from salicylaldehyde and L-alanine with phenanthroline as co-ligand have been determined by single crystal X-ray diffraction and non-covalent interactions between the complex molecules studied by Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

A novel 2,4-dibromo-6-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol crystal has been reported and characterized by FT-IR, 1H NMR, 13C NMR. Single crystal XRD studies reveals that the compound crystalizes into triclinic crystal system with P-1 space group, and crystallographic data has been deposited in the Cambridge crystallographic data center with CCDC Number: 2246180. Various computational analysis like, Hydrogen bond analysis, Molecular electrostatic potential analysis, Natural population analysis, hirshfeld surface, and Frontier molecular orbital analysis were performed to elucidate the structure of the crystal. Marcus-Hus semiclassical model for charge transfer in organic materials is applied for the calculation of charge transfer rate. The calculation of reorganization energy and coupling constant reveals that the compound could be investigated as hole transport material. Synthesis, characterization, and computational analysis of Imidazole-based Organic crystals as charge transport material. [ABSTRACT FROM AUTHOR]

A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5O6S−)∙H2O (2), (C5H8N3+)(C7H5O6S−)∙H2O (3), (C5H7N6+)(C7H5O6S−)∙H2O (4), (C6H14N22+)(C7H4O6S2−)∙H2O (5), and (C14H19N2+)(C7H5O6S−) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules. [ABSTRACT FROM AUTHOR]

The crystal structure of 4-methylcatechol (4MEC) has, to date, never been solved, despite its very simple chemical formula C7O2H8 and the many possible applications envisaged for this molecule. In this work, this gap is filled and the structure of 4MEC is obtained by combining X-ray powder diffraction and first principle calculations to carefully locate hydrogen atoms. Two molecules are present in the asymmetric unit. Hirshfeld analysis confirmed the reliability of the solved structure, since the two molecules show rather different environments and H-bond interactions of different directionality and strength. The packing is characterised by a peculiar hydrogen bond network with hydroxyl nests formed by two adjacent octagonal frameworks. It is noteworthy that the observed short contacts suggest strong inter-molecular interactions, further confirmed by strong inter-crystalline aggregation observed by microscopic images, indicating the growth, in many crystallization attempts, of single aggregates taller than half a centimetre and, often, with spherical shapes. These peculiarities are induced by the presence of methyl group in 4MEC, since the parent compound catechol, despite its chemical similarity, shows a standard layered packing alternating hydrophobic and polar layers. Finally, the complexity and peculiarity of the packing and crystal growth features explain why a single crystal could not be obtained for a standard structural analysis. [ABSTRACT FROM AUTHOR]

An organic molecular salt, 2‐amino‐5‐chloropyridinium‐2,4‐dihydroxybenzoate (ACP‐DHB) is synthesized by the slurry method followed by crystallization from methanol. The formation of molecular salt is initially confirmed by 1H and 13C nuclear magnetic resonance (NMR) spectral data. Single crystal X‐ray diffraction (XRD) analysis shows that the crystal belongs to the monoclinic crystal system with space group, P21/n. Further, the supramolecular assembly involved the extensive network of N+−H···O− and N−H···O hydrogen bonds as well as C‐Cl···O halogen bond. Using UV‐Visible spectral data, the optical band gap is calculated and found to be 4.21 eV. Photoluminescence studies indicate the crystal has blue light emission properties. TG/DTA analysis shows that ACP‐DHB is thermally stable up to 162 °C. The quantum chemical calculations and natural bond analysis (NBO) are performed at B3LYP/6‐311G++ (d,p) basis set using Gaussian 09 software. The relative contributions of various intermolecular connections are discussed using Hirshfeld surface analysis and fingerprint plot illustration. The antibacterial and antifungal activity exhibits better inhibitory capacity against pathogens. Molecular docking revealed that ACP‐DHB efficiently binds with the 1UAG and 5KEE targets and has strong binding ability to the proteins. ADMET factors and Lipinski's rule of five are used to predict drug likeness property. [ABSTRACT FROM AUTHOR]

Context: The controlled slow evaporation process conducted at room temperature has produced a novel hybrid material denoted as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP] (C5H14NO+, H2PO4−), synthesized through the solution growth method. X-ray crystallography analysis reveals a triclinic structure with a filling rate of P and a Z value of 2. This hybrid material displays noteworthy absorption characteristics in the middle and far ultraviolet regions. UV-visible spectroscopy further establishes its transparency in the visible and near-visible ultraviolet domains. FT-IR spectroscopy examines various vibration modes, elucidating their relationships with the functional groups within the structure. Two- and three-dimensional fingerprint maps, coupled with three-dimensional crystal structures through Hirshfeld Surface Analysis, unveil the dominance of O•••H and H•••H interactions in the structure, comprising 49.40% and 50.40%, respectively. Fingerprint plots derived from the Hirshfeld surface assess the percentages of hydrogen bonding interactions, with 80.6% attributed to a fragment patch. The experiment of antimicrobial efficacy of a synthesized product, conducted in triplicate, demonstrated the synthesized product's potential antimicrobial activity. Methods: Hirshfeld surfaces are employed to investigate intermolecular hydrogen bonding, specifically within single phosphate groups. The molecular structure of 2-HDETDHP was refined using single-crystal X-ray analysis, while its optical characteristics were examined through UV-visible spectroscopy. FT-IR spectroscopy is employed for the assignment of molecular vibrations of functional groups in the affined structure. Quantum calculations were executed with the GAUSSIAN 09 software package at B3LYP/6-311G level of theory, to optimize the molecular geometries. The antimicrobial efficacy of a synthesized product was evaluated using the disc diffusion method against antibiotic-resistant Candida albicans, Candida tropicalis, Aspergillus niger, Staphylococcus aureus, and Escherichia coli. Microorganisms were cultured on nutrient agar, and inhibition zones were measured after incubation, with streptomycin and amphotericin as positive controls. [ABSTRACT FROM AUTHOR]

In the crystal of the title compound, C18H14O10⋅2H2O, the arene rings of the biphenyl moiety are tilted at an angle of 24.3 (1)°, while the planes passing through the carboxyl groups are rotated at angles of 8.6 (1) and 7.7 (1)° out of the plane of the benzene ring to which they are attached. The crystal structure is essentially stabilized by O--H⋯O bonds. Here, the carboxyl groups of neighbouring host molecules are connected by cyclic R2²(8) synthons, leading to the formation of a three-dimensional network. The water molecules in turn form helical supramolecular strands running in the direction of the crystallographic caxis (chain-like water clusters). The second H atom of each water molecule provides a link to a methoxy O atom of the host molecule. A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H⋯O/O⋯H (37.0%), H⋯H (26.3%), H⋯C/C⋯H (18.5%) and C⋯O/O⋯C (9.5%) interactions. [ABSTRACT FROM AUTHOR]

The molecular environment in the crystal of [1,1′-bi(cyclopentane)-1,1′-diol] D-1 and [1,1′-bi(cyclohexane)-1,1′-diol] D-2 were comparatively investigated using X-ray diffraction, Hirshfeld surface analysis and two-dimensional plotting of the normalized interatomic distance. Different ways of crystallization of D-1 led to polymorphism. Studying the differences between the chemical environments of polymorphic molecules is the key for understanding the structure in the solid state. Hirshfeld analyses along with fingerprint plots revealed the differences between the two polymorphs of D-1 with anti- and syn-conformation, and the similarities between D-1 and D-2 that show the same six hydrogen bonds motif. A co-crystal DB between D-2 and a hexahydroisobenzofuran derivative was also analyzed. Fingerprint plots show a distinctive pair of spikes in the structures with cyclic hydrogen bonds as well as information about the contribution of O–H⋯O/O⋯H–O interactions, that is different for each system despite having the same number of –OH groups. Knowledge of the conformation and the intermolecular interactions is crucial to understand its role in this kind of systems and for their potential use in pharmaceutical industry, supramolecular engineering, catalysis, and design of new materials. Hirshfeld analyses along with fingerprint plots revealed the differences between two polymorphs with anti- and syn-conformation, and the similarities between compounds that show the same six hydrogen bonds motif. [ABSTRACT FROM AUTHOR]

A new copper(II) complex with 2-amino-6-methylpyrimidin-4-(1H)-one, [Cu(C5H7N3O)4](NO3)2·H2O (Cupyrim), has been synthesized and studied by X-ray diffraction, elemental analysis and FT-IR spectroscopy. The Cu(II) is four-coordinate in a square planar geometry by four nitrogen atoms of the four organic ligands. Hirshfeld Surface Analysis was conducted to understand crystalline packing. Overall, the structure is maintained by metal coordination as well as strong and weak (C,N)–H···O hydrogen bonds and C–H...π interactions. The IR spectrum primary peaks have been assigned to the vibration modes of the ligand functional groups. An investigation of the inhibitory properties of Cupyrim toward "Cyclin-dependent Kinase 2" (CdK2) and "inducible nitric oxide synthase" (iNOS) proteins was aided by molecular docking research. According to molecular docking, Cupyrim exhibits promising inhibitory efficacy against Parkinson's, schizophrenia, and Alzheimer's disorders. The temperature dependence of the real and imaginary part of the dielectric permittivity was analyzed with the Cole-Cole formalism as well as DSC diagrams from 45-147 °C. [ABSTRACT FROM AUTHOR]

The present work reports the influence of the presence of different ions (Cl-, Br-, NO3-, or SO42-) on the formation and proprieties of Cu(II) complexes with pyridoxal-benzoylhydrazone (PLBHZ). Four new complexes were successfully synthesized, [CuCl2(PLBHZ)] (1), [CuBr2(PLBHZ)] (2), [CuCl(PLBHZ)H2O]-NO3-H2O (3), and [CuSO4(PLBHZ)H2O]-3H2O (4), and characterized by spectroscopic and physicochemical methods. A single-crystal X-ray study reveals the Schiff base coordinated to the metal center tridentate by the ONS-donor system, resulting in distorted square pyramidal coordination geometries. Noncovalent interactions were investigated by 3D Hirshfeld surface analysis by the dnorm function, 2D fingerprint plots, and full interaction maps. The ion exchange is important in forming three-dimensional networks with π···π stacking interactions and intermolecular hydrogen bonds. The in vitro biological activity of the free ligand and metal complexes was evaluated against Gram-positive and Gramnegative bacterial strains and the free pyridoxal-hydrazone ligand showed higher activity than their Cu(II) complexes. Molecular docking was used to predict the inhibitory activity of the ligand and complexes against Gram-positive Staphylococcus aureus and Gram-negative Escherichia coli bacteria. [ABSTRACT FROM AUTHOR]

A new Cu(II) complex with the monodentate ligand 2,6-dimethylpyrimidin-4-(1 H)-one, [CuCl(C6H8N2O)2H2O]Cl.3H2O, was synthesized and characterized by single crystal X-ray diffraction, elemental analysis, and IR spectroscopy along with detailed theoretical studies based on density functional theory (DFT) at the B3LYP-D3(BJ)/Def2-SVP method. In the structural arrangement of the title compound, the different chemical entities are connected to each other via O–H....O, O–H...Cl, and N–H...O hydrogen bonds to form a three-dimensional network as revealed by the Hirshfeld intramolecular and surface analysis. Infrared spectroscopy analysis confirms the presence of a peak at 2344 cm− 1 which is assigned to N = C stretching vibrations while those at 1670 and 1622 cm− 1 respectively correspond to the C = C asymmetric stretching vibrations. The in-silico investigation of the anti-fibrotic potential of the title compound was carried out molecular docking with the 4FUX and 4FV3 receptors alongside PIRF which is a standard show that the title compound performed better in terms of H-bond interaction as well as binding affinity. Furthermore, the presence of 3 conventional H-bond interactions in the 4FUX-Complex interaction compared to 1 for the 4FV3-PIRF makes it very obvious that the bioactivity of this complex for fibrosis is greater than that of PIRF within the limits of available data as contained in this study. [ABSTRACT FROM AUTHOR]

The title compound, C27H20N4O3S, crystallizes in the monoclinic system, space group P21/n, with Z = 4. The global shape of the molecule is determined by the orientation of the substituents on the central 4H-1,2,4-triazole ring. The nitrophenyl ring, phenyl ring, and naphthalene ring system are oriented at dihedral angles of 82.95 (17), 77.14 (18) and 89.46 (15)°, respectively, with respect to the triazole ring. The crystal packing features chain formation in the b-axis direction by S...O interactions. A Hirshfeld surface analysis indicates that the highest contributions to surface contacts arise from contacts in which H atoms are involved. [ABSTRACT FROM AUTHOR]

The crystal structure of the new triclinic polymorph of miconazole {MIC; C18H14Cl4N2O; systematic name: (RS)-1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole} is reported and compared with the monoclinic form of solvent-free miconazole previously reported [Kaspiaruk & Chęcińska (2022). Acta Cryst. C78, 343-350]. A comparison shows a different orientation of imidazole and one dichlorophenyl ring between polymorphic molecules. In the crystal structure of the title compound, only weak halogen bonds and C--H...p(arene) interactions are found. Hirshfeld surface analysis and energy framework calculations complement the comparison of the two polymorphic forms of the miconazole drug. [ABSTRACT FROM AUTHOR]

In the title compound, C20H18O4, the dihedral angle between the 2H-chromen-2-one ring system and the phenyl ring is 89.12(5)°. In the crystal, the molecules are connected through C--H...O hydrogen bonds to generate [010] double chains that are reinforced by weak aromatic p-p stacking interactions. The unit-cell packing can be described as a tilted herringbone motif. The H...H, H...O/O...H, H...C/C...H and C...C contacts contribute 46.7, 24.2, 16.7 and 7.6%, respectively, to its Hirshfeld surface. [ABSTRACT FROM AUTHOR]

A novel 1D Mn(II) coordination polymer, namely, [Mn3(bpz)2(MeCN)2Cl6]n (1) was synthesized by a solvothermal method based on bpz and MnCl2, where bpz is di(1H-pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT) calculations and the intermolecular interactions were analyzed using the Hirshfeld surface method. [ABSTRACT FROM AUTHOR]

The crystal structures and the supramolecular architectures of a series of novel salts originating from 2,4-diaminopyrimidine and four different chain dicarboxylic acids are reported. For this purpose, 2,4-diaminopyrimidin-1-ium 2,2′-thio(acetic)acetate (1), 2,4-diaminopyrimidin-1-ium monoglutarate (2), 2,4-diaminopyrimidin-1-ium 3,3′-dithio(propionic)propionate (3) and 2,4-diaminopyrimidin-1-ium suberate (4) were synthesized in good to high yields from 2,4-diaminopyrimidine and appropriate dicarboxylic acids (2,2′-thiodiacetic acid, glutaric acid, 3,3′-dithiodipropionic acid and suberic acid, respectively). Each of the compounds were formed as a monohydrate and compound 4 additionally co-crystallized with the suberic acid molecule. Despite the similar structures of compounds 1 and 2 as well as 3 and 4, subtle but important differences are observed in their crystal packing and H-bonding patterns, especially between 3 and 4. Supramolecular self-assemblies can be distinguished through different interactions considering anions, leading to diverse H-bonding motifs, which also include sulphur atoms in 1 and 3, at the upper level of supramolecular architecture. Notably, the basic motif is always the same—2,4-diaminopyrimidine-based homosynthon R22(8) via N-H∙∙∙N interactions. The impact of diverse types of intermolecular interactions was evaluated by Hirshfeld analysis, while the propensity of atom pairs of elements to build interactions was calculated using enrichment ratios. Although compounds 1 and 3 contain S-atoms, the percentage of S-derived interactions is rather low. In 1, the contribution of S∙∙∙H/H∙∙∙S, S∙∙∙C/C∙∙∙S, S∙∙∙N/N∙∙∙S intermolecular contacts is 5.7%. In 2, the contribution of S∙∙∙H/H∙∙∙S accounts for only 0.6%. [ABSTRACT FROM AUTHOR]

The X-ray crystal structures of some aminopyridine derivatives as contained in CSD have been examined for structure optimization and quantum chemical analysis. The experimental data and quantum chemical analysis uncover intriguing findings. The research extensively explores optimized structural geometry, the frontier orbital energy gap, the distribution of atomic Mulliken charges, and the molecular electrostatic potential (MEP). The Hirshfeld surfaces and their 2D fingerprint plots confirm the existence of N-H... N, O-H...N, and N-H...O intermolecular interactions in the molecules. The void volume percentage, which has been calculated to determine the physical strength of each molecule, is generally consistent among all the identified molecules. The energy frameworks reveal that electrostatic energy emerges as the dominant factor in each structure. [ABSTRACT FROM AUTHOR]

We synthesized 1,3,5-triyltris((4-chlorophenyl)methanone) by a condensation reaction in glacial acetic acid and studied utilizing spectroscopic and analytical techniques such as ultraviolet, infrared, mass, elemental, and nuclear magnetic resonance (NMR) spectroscopy, as well as X-ray crystallography. The effect of chlorine substitution in the 1,3,5-triaroylbenzene compound in solid-state arrangements was studied. Halogen bonds are detected in the solid-state structures of the titled compound. A dimeric structure is formed due to the presence of two C-Cl···Cl Type I halogen interactions. Additionally, a delocalized Type III C-Cl···π interaction were reported. C-Cl···H hydrogen bonding and π···π interaction were also reported. Hirshfeld surface analysis, 3D fingerprint, the energy framework, and the electro-optic potential were used to evaluate such interactions. [ABSTRACT FROM AUTHOR]

A new bis amide N-(4-methylphenyl)-2-(3-nitrobenzamide) benzamide was synthesized from a ring-opening reaction of 2-(3-nitrophenyl)-4H-benzoxazin-4-one, with 4-methyl aniline in a shorten reaction time (1.0 min) and characterized using different spectroscopic techniques (FT-IR, 1H-NMR, 13C-NMR) and single-crystal X-ray diffraction (XRD). In the crystal lattice, the molecules are linked by N-H···O and C-H···O hydrogen bonds. The Hirshfeld surface analysis mapped over shape index, curvedness indices, dnorm revealed strong H...H and H...O/O...H and intermolecular connections a key contributors to crystal packing structure. Density functional theory (DFT) calculations were applied with B3LYP/6-311G(d) level to provide theoretical data along with HOMOLUMO electronic energy with the MEP map. [ABSTRACT FROM AUTHOR]

Two new coordination complexes, a Ag(I) complex [Ag(PPh3)3(Sal)] (1) and a Cu(I) complex [Cu(PPh3)3Cl] (2), have been synthesized (PPh3 = triphenylphosphine, Sal = 3,5-dichlorosalicylaldehyde). Both complexes were characterized via single crystal X-ray crystallography. Complexes 1 and 2 were crystallized in monoclinic and trigonal crystal systems, respectively, in the P21/c and P3 space groups. Both possess tetrahedral coordination geometries. DFT calculations provided structure-property information. The Hirshfeld surface analyses and 2D fingerprint plots were performed to investigate the intermolecular interactions in the crystal structures. To explore potential SARS-CoV-2 drug candidates, we have examined the molecular docking of 1 and 2 with the SARS-CoV-2 spike protein (PDB ID: 8GOP) and with the SARS-CoV-2 Omicron spike protein (PDB ID: 7WRV). Complexes 1 and 2 showed good docking results with the SARS-CoV-2 spike protein (PDB ID: 8GOP) where the binding energies (ΔG) and respective inhibition constants (Ki) correlation values are −7.4 kcal/mol (4.321 µM) and −7.9 kcal/mol (5.012 µM), respectively. The molecular docking results revealed that 1 and 2 with the SARS-CoV-2 Omicron spike protein (PDB ID: 7WRV) resulted in the binding energy (ΔG) of −7.6 kcal/mol and −8.2 kcal/mol with an inhibition constant (Ki) of 4.639 and 5.742 µM, respectively. The study predicts that 1 and 2 may be used as anti-SARS CoV-2 agents. [ABSTRACT FROM AUTHOR]

A novel single crystal of (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate has been synthetized via a one-pot sequential strategy under sonication. The single crystal has been investigated using X-ray diffraction analysis. Hydrogen bonding between C–H···O and C–H···N produces a layer structure in the crystal. According to a Hirshfeld surface analysis, interactions H···H (28.9%), H···O/O···H (26.7%) and H···C/C···H (15.8%) make the largest contributions to crystal packing. The optimized structure and the solid-state structure that was obtained through experiments are compared using density functional theory at the B3LYP/6-311 G + (d,p) level. The computed energy difference between the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) is 4.6548 eV. [ABSTRACT FROM AUTHOR]

Despite extensive genetic and biochemical characterization, the molecular genetic basis underlying the biosynthesis of β-diketones remains largely unexplored. β-Diketones and their complexes find broad applications as biologically active compounds. In this study, in silico molecular docking results revealed that two β-diketone derivatives, namely 2-(2-(4-fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione and 5,5-dimethyl-2-(2-(2-(trifluoromethyl)phenyl)hydrazono)cyclohexane-1,3-dione, exhibit anti-COX-2 activities. However, recent docking results indicated that the relative anti-COX-2 activity of these two studied β-diketones was influenced by the employed docking programs. For improved design of COX-2 inhibitors from β-diketones, we conducted molecular dynamics simulations, density functional theory (DFT) calculations, Hirshfeld surface analysis, energy framework, and ADMET studies. The goal was to understand the interaction mechanisms and evaluate the inhibitory characteristics. The results indicate that 5,5-dimethyl-2-(2-(2-(trifluoromethyl)phenyl)hydrazono)cyclohexane-1,3-dione shows greater anti-COX-2 activity compared to 2-(2-(4-fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione. [ABSTRACT FROM AUTHOR]

In this paper, we describe the synthesis and structural characterization of the 1-(cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one (2) via IR, NMR (1H and 13C), and HRMS. The crystal structure of the isolated organic compound 2 was confirmed through single-crystal X-ray diffraction analysis. The experimental results regarding the molecular geometry and intermolecular interactions within the crystal are in accordance with the DFT calculations and Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

Among N-rich heterocycle backbone compounds, the triazoles building block received a lot of interest in several different academic and industrial studies and applications. This article outlines the process of synthesizing three different 1,2,4-triazole-based systems, commencing with 1,3-diaminoguanidine hydrochloride monohydrate as the starting material. The five novel crystal structures, Triaz1, Triaz2, Triaz3, Triaz4, and Triaz5, were characterized by NMR spectroscopy and single-crystal X-ray diffraction analysis. Hirshfeld surface analysis was employed to explore the intermolecular interactions that are responsible for quantitative crystal packing. The synthesized compounds, with their elevated nitrogen content, serve as potential components for High-Energy-Density material science applications. [ABSTRACT FROM AUTHOR]

Four new coordination polymers, including 1D, 2D and 3D structures, were synthesized via a hydrothermal method using Cd2+/Zn2+/Cu2+ metal salts as nodes. These polymers were formed through self‐assembly of four different dicarboxylic acid ligands, namely adamantane‐1,3‐dicarboxylic acid (H2adc), glutaric acid (H2glu), 5‐hydroxyisophthalic acid (H2hip) and fumaric acid (H2fum), in conjunction with the auxiliary ligand [1,4‐bis(pyridin‐4‐ylmethyl)piperazine (bpmp). The corresponding formulae are [Cd3(adc)2(bpmp)Cl2(H2O)2]n (1), {[Cd2(glu)2(bpmp)2(H2O)2]·8H2O·2CH3OH}n (2), [Zn(hip)(bpmp)(H2O)]n (3) and [Cu(fum)(bpmp)(H2O)2]n (4). Single‐crystal X‐ray diffraction studies revealed that the Cd2+ centers in complex 1 all adopt a six‐coordinate mode but two distinct {CdO2N2Cl2} and {CuO5Cl} units. The 3D network of complex 1 can be simplified to a binodal (4.6)‐connected underlying net with the point symbol (3·42·5·62)4(32·62·72·88·10). Each Cd2+ cation in complex 2 adopts a seven‐coordinate {CdO5N2} center, forming an asymmetric pentagonal bipyramidal coordination. Its stacking structure is formed by the interaction of hydrogen bonds between 2D supramolecular layers, with the adjacent layers exhibiting mirror symmetry. Each Zn2+ ion in complex 3 displays a {ZnO3N} four‐coordinate unit. Its stacking structure is formed by one‐dimensional [Zn(hip)(bpmp)(H2O)]n chains connected through hydrogen bonds. On the other hand, complex 4 features a Jahn–Teller distorted {CuO4N2} octahedral coordination. Subsequently, the thermal stability of these complexes was investigated. The solid‐state fluorescence spectroscopy was employed to analyze complexes 1, 2 and 3. Additionally, a Hirshfeld surface analysis was performed on complex 3. [ABSTRACT FROM AUTHOR]

A new compound, 1,3‐bis(4‐chlorophenyl)‐5‐(4‐chlorobenzyl)‐1,3,5‐triazinane, C22H20Cl3N3 (I), was synthesized, and its structure was determined by X‐ray diffraction, along with various spectroscopic methods, UV‐VIS, FT‐IR, NMR 1H and 13C. The crystal belongs to the monoclinic system with a=7.1503 (5) Å; b=12.9506(10) Å; c=21.9709 (16) Å; β=96.637(2)° and space group P21/c. Hirshfeld surface analysis and two‐dimensional fingerprint plots were used to quantify the interatomic interactions present in the crystal. The molecular structure of (I) was determined by DFT calculations using the BP86‐D functional and a TZP basis set. The geometry optimizations and vibrational frequencies were calculated, and Natural atomic orbital charges were investigated using NBO 6.0 program. [ABSTRACT FROM AUTHOR]

Two novel N-alkylated isatin derivatives (2–3) were synthesized under phase-transfer catalysis conditions. Their condensation with hydrazine hydrate and phenylhydrazine in refluxing ethanol as solvent generates two series of isatin derivatives (3-hydrazono and 3-phenylhydrazono) (4–7). The structures synthesized are elucidated using UV/Vis, FTIR, 13C-NMR, 1H-NMR, and single crystal X-ray diffraction techniques of 2, 3, and 5. The experimental data were compared with the predicted ones obtained at the B3LYP/6-31G(d,p) level of theory. Relatively, good agreements were found between the calculated and experimental results. The intermolecular contacts in 2, 3, and 5 were investigated through the Hirshfeld surface analysis. The expected inhibitory efficiency of 2, 3, and 5 against cyclooxygenase-2 (COX-2) are investigated by their molecular docking into the binding site of COX-2, which revealed that 2 might have strong inhibition efficacy against COX-2 compared to 3. [ABSTRACT FROM AUTHOR]

The DFT approach has studied experimental spectroscopic molecular docking simulations of m-Phenylenediamine (m-PD) with quantum calculations. A molecular dynamics simulation is used to explore biomolecular stability. VEDA successfully carried out complete tasks for the distribution of potential energy. 1H-NMR and 13C-NMR shifts were assessed by the GIAO method, and results were compared with experimental spectra. TDDFT method and PCM solvent model were used to analyze electronic properties such as UV-Vis (in the gas phase, ethanol, and DMSO) and compared with the experimental UV-Vis spectra. The HOMO/LUMO energy results emphasize adequate charge transfer within the molecule. The electron excitation analysis was completed. Studies of donor-acceptor connections were performed using NBO analysis. The MEP surface analysis was carried out to show the charge distribution in the molecule. The degree of relative localization of electrons was analyzed using the ELF diagram. The Fukui functional analysis to find probable sites of attack by various substituents. Hirshfeld surface showed m-PD was stabilized primarily by forming H–H/H–N/C–H contacts. Biological studies like molecular docking were done with eight different receptors to find the best ligand-protein interactions. Molecular Dynamic Simulation was used to calculate the binding free energy of complex and to validate the inhibitory potency. This study helps in understanding the structural properties of compounds which in turn aids in elucidating the mechanism of a chemical reaction and helps in designing new reactions and catalysts. The main objective is to study structures and their properties by simulating chemical systems to provide accurate, reliable, and comprehensive data at an atomic level. [ABSTRACT FROM AUTHOR]

1D coordination polymer (CP) of [CuI(μ1,3-NCS)(DAFO)]n (CP1) (DAFO =  4,5-Diazafluoren-9-one) has been synthesized through branched tube method in ethanol and compared with previously synthesized CP2. Although both CPs synthesis methods and parameters were different, both of them formed in a similar crystal system (orthorhombic) and space group (Pmn21). The optical properties and structure of CP1 were further investigated in detail by bandgap energy (Eg = 5.63 eV), UV-Vis and FT-IR spectra. The difference in the crystallography temperature (CP1 in 290 K and CP2 in 200 K) causes slight differences in the bond lengths and angles in the geometry center. 3D Hirshfeld surface and 2D fingerprint plots analyses offer the predominance contribution of H–C⋯H (18.9%) for CP1 and H–C⋯H (19.9%) for CP2. The most obvious distinguishes in the interactions in both CPs are C–N (8.4%) and (3.3%), Cu–S (4.8%) and (0.0%), Cu–N (3.3%), and (11.4%) for CP1 and CP2, respectively. Due to the determined asymmetric unit of the crystal structure of both CPs, there are some distinctions in the HS and 2DFP analysis of the CPs. Solvent-free decomposition of CP1 crystals at 750 ℃ led to the synthesis of CuO nanoparticles with particles size of ~12 nm. [ABSTRACT FROM AUTHOR]

The reaction of o-phenylenediamine (OPD), sodium naphthalene1,5-disulfonate (Na2NDS) and nickel sulfate in an ethanol--water mixture yielded the title compound, [Ni(OPD)2(H2O)2]⋅NDS or [Ni(C6H8N2)2(H2O)2](C10H6O6S2). This salt consists of a complex [Ni(OPD)2(H2O)2]2+ cation with two bidentate OPD ligands and trans aqua ligands, and a non-coordinating NDS2- anion, which is the double-deprotonated form of H2NDS. The NiII atom is situated at a center of inversion and exhibits a slightly tetragonally distorted {O2N4} octahedral coordination environment, with four shorter equatorial Ni--N bonds [2.0775 (17) and 2.0924 (18) Å] and a longer axial Ni--O bond [2.1381 (17) Å ]. The OPD ligand is located about an inversion center and is nearly coplanar with the NiN4 plane [dihedral angle 0.95 (9)°]. In the crystal, the cations and anions are connected by charge-assisted intermolecular N--H⋯O and O--H⋯O hydrogen-bonding interactions into the tri-periodic network structure. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (44.1%), O⋯H/H⋯O (34.3%), C⋯H/H⋯C (14.8%) C⋯C (6.5%) (involving the cations) and O⋯H/H⋯O (50%), H⋯H (25%), C⋯H/H⋯C (15.3%), C⋯C (8.2%) (involving the anions) interactions. [ABSTRACT FROM AUTHOR]