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In this paper, we report the crystal and molecular structure of two compounds obtained from the reactions between the ligand 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TpymT) with Pd(II) and Pt(II) [M(Cl2(CH3CN)2] complexes. The ligand hydrolyses into the anion N-[(pyrimidine)carbonyl]pyrimidine-2-carboxamidato (bpcam−), giving compounds with the formula [Pd(bpcam)Cl]·H2O, 1, and [Pt(bpcam)Cl]·DMSO, 2. Compounds 1 and 2 crystallize in the monoclinic crystal system with C2/c and P21/n space groups. The compounds are square planar, with the bpcam− acting as a tridentate-κ3N anionic ligand and the Cl− anion in the fourth position. In both complexes, the molecules stack in columns presenting interactions between the aromatic rings, reinforced in 2 by Pt···Pt interactions. The complexes interact with the solvent molecules through H-bonds building a 3D structure. We analyzed the systems through geometric parameters and Hirshfeld surface studies. The energy frameworks indicate that the main interactions between molecules in the crystal are dispersion forces. The paper presents the X-ray structures of [M(bpcam)Cl]·where bdcam- is the anion N-[(pyrimidine)carbonyl]pyrimidine-2-carboxamidato and M = Pd(II) and Pt(II), as well as Hirshfeld Surface and Energy Framework studies. [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]

This paper reports the synthesis, characterisation and single-crystal X-ray diffraction studies of 8-hydroxyquinolinium phthalate (OXPH), a novel proton transfer compound. The title compound crystallises in monoclinic P21/n space group. DFT calculations with B3LYP/6-311G ++(d,p) basis set have been carried out to supplement the experimental results. The nature of anion–cation interactions are explored using Hirshfeld surface analysis and the associated fingerprint plots. The hyperconjugative interactions and charge delocalisation leading to the stability of the molecule have been analysed using natural bond orbital (NBO) analysis. Theoretical analysis of HOMO and LUMO confirms the charge transfer taking place in the molecule. Open- and closed-aperture Z-scan studies show the reverse saturable absorption behaviour and negative nonlinear refractive property which suggests that the compound may be used in optical limiting applications. [ABSTRACT FROM AUTHOR]

Synthesis, X-ray structure, molecular docking, lattice energy and Hirshfeld surface analysis of (E)-2-methoxy-5-(((6-methoxypyridin-3yl)imino)methyl)phenol (MMPIMP) is presented in this paper. The compound crystallizes in the monoclinic space group P21/c with unit cell parameters: a = 5.6149 (2), b = 14.5520 (5), c = 29.9813 (8) Å, β = 94.795 (3) and Z = 8. The asymmetric unit contains two crystallographically independent molecules (A and B) and the structure was solved by direct methods using single-crystal X-ray diffraction data and refined by full-matrix least-squares procedure to a final value of R = 0.050 and wR2 = 0.1231 for 3536 observed reflections. The molecular packing in the unit cell is stabilized via O – H... N and C – H... O intermolecular hydrogen bonds. In the crystal packing, pairs of intermolecular hydrogen bonds of the type O–H...N links the molecules into dimers, forming R 2 2 (20) ring motif. To understand the nature and strength of intermolecular interaction in terms of its energy and their quantitative contributions toward the molecular packing, lattice energy analysis was carried out by using PIXEL software. Molecular docking studies were executed to realize the inhibitory activity of the compound MMPIMP against DprE1 (PDB code: 4KW5). The analysis of the Hirshfeld surface and its associated two dimension fingerprint plots has been carried out to examine the intermolecular contacts in the crystal structure. [ABSTRACT FROM AUTHOR]

Cancer is one of the leading causes of death worldwide and requires intense and growing research investments from the public and private sectors. This is expected to lead to the development of new medicines. A determining factor in this process is the structural understanding of molecules with potential anticancer properties. Since the major compounds used in cancer therapies fail to encompass every spectrum of this disease, there is a clear need to research new molecules for this purpose. As it follows, we have studied the class of quinolinones that seem effective for such therapy. This paper describes the structural elucidation of a novel dihydroquinoline by single-crystal X-ray diffraction and spectroscopy characterization. Topology studies were carried through Hirshfeld surfaces analysis and molecular electrostatic potential map; electronic stability was evaluated from the calculated energy of frontier molecular orbitals. Additionally, in silico studies by molecular docking indicated that this dihydroquinoline could act as an anticancer agent due to their higher binding affinity with human aldehyde dehydrogenase 1A1 (ALDH 1A1). Tests in vitro were performed for VERO (normal human skin keratinocytes), B16F10 (mouse melanoma), and MDA-MB-231 (metastatic breast adenocarcinoma), and the results certified that compound as a potential anticancer agent. A Dihydroquinoline derivative was tested against three cancer cell lines and the results attest that compound as potential anticancer agent. [ABSTRACT FROM AUTHOR]

This paper reports a systematic X-ray crystallographic investigation of cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine. The cadmium complex of sulfathiazole [Cd(C9H9N3O2S2)(C5H5N)2·2H2O] crystallizes in monoclinic space group C2/c with lattice parameter a = 14.1145(3) Å, b = 9.7656 (3) Å, c = 32.3573 (8) Å, β = 91.959(1)° and Z = 8. The experimental studies have been complemented by DFT studies in terms of optimization. HOMO–LUMO energy, natural bond orbital analysis and charge on the atoms have been analyzed using B3LYP method to understand molecular properties. Hirshfeld surface analysis has been introduced to visualize the conformity of the crystal structure. This method permitted for the identification of individual types of intermolecular contacts and their influence on the crystal packing. [ABSTRACT FROM AUTHOR]

• A new tetrachlorocobaltate(II) salt with 4-nitrobenzyl-4-methylpyridinium was synthesized and characterized. • Hirshfeld surfaces and fingerprint plots represented the weak interactions. • The HOMO-LUMO energy gap and UV–visible diffuse reflectance spectrum explained the charge transfer interactions in the molecules. • The first hyperpolarizability (β tot) was 342 times higher than that of standard KDP crystal (β KDP = 6.85 × 10−31 esu). • As-synthesized salt exhibited good antibacterial activity against S. aureus and E. coli. This paper presented the synthesis, composition analysis, and structural characterization of a new organo-inorganic metal halide, 4-nitrobenzyl-4-methylpyridinium tetrachlorocobaltate(II) [4NO 2 Bz-4-MePy] 2 [CoCl 4 ](1). The single-crystal X-ray diffraction analysis displayed that the compound crystallized in the monoclinic space group P 2 1 / c , consisting of two [4NO 2 Bz-4-MePy]+ cations and a [CoCl 4 ]2− anion. The energy gap between the HOMO and LUMO orbitals, the polarizability, and the first hyperpolarizability were carried out based on the DFT calculation. The HOMO-LUMO energy gap and UV-visible diffuse reflectance spectrum illustrated the charge transfer interactions between the [CoCl 4 ]2− anions and the [4NO 2 Bz-4-MePy]+ cations. In addition, the low band gap values (1.64 eV for the Tauc formula, 1.62 eV for the truncated line method, and 2.73 eV for the calculated value) indicated that the crystal was appropriate for optical applications. The first hyperpolarizability (β tot) was 342 times higher than that of standard KDP crystal (β KDP = 6.85 × 10−31 esu), suggesting that crystal 1 was a premium material for NLO applications. The scanning electron microscopy and energy dispersive spectrometer determined the morphology and elemental distribution of the crystal. Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions. The result of antimicrobial experiments displayed that the compound had excellent antimicrobial activity against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli). [Display omitted] [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]

The present paper work investigates a new complex bis (4-amino-2-chloropyridinium) dichlorocuprate(II) with the formula [Cu(C5H5ClN2)2Cl2] abbreviated as [Cu(CAP)2Cl2]. The sample was characterized by X-ray diffraction, Hirshfeld surface analysis, thermal analysis, FT-IR, FT-Raman and CP/MAS-NMR spectroscopy and optical properties. It was crystallized in the monoclinic system with space group P21/n. The crystal structure was stabilized by the presence of N-H⋯Cl hydrogen bond, forming a three-dimensional network. The Hirshfeld surfaces and the 2D fingerprint plots were analysed in the intermolecular interactions within the crystal network. Solid state CP/MAS-NMR spectra showed five isotropic resonances, 13C confirming the existence of five non-equivalent carbon atoms of the asymmetric unit determined by X-ray diffraction. The density functional theory using B3LYP/LanL2DZ basis sets, showed an excellent overall agreement between the calculated values and the experimental data. The energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital was determined by a time-dependent DFT approach. [ABSTRACT FROM AUTHOR]

• Structural investigation of sulfonamide derivative using crystal X-ray diffraction technique. • N H...S and C-Br...S interaction is studied. • HOMO-LUMO and MEP analysis helped to understand the physical properties of the molecule. • The nature of non-covalent bonding characteristics were revealed by the QTAIM and NCI analysis. In this research paper, the compound (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide (NC2) was synthesized and characterized by spectroscopic techniques and crystal structure was elucidated using single crystal X-ray diffraction method. The Hirshfeld surface analysis revealed the relative contributions of different intermolecular interactions to crystal packing, while the 2D fingerprint plots provided a visual representation of the intermolecular interactions via the surface area corresponding to each type of interaction. The findings revealed that the crystal packing of the molecule is mostly determined by H...H, C-Br...S and N H...S interactions. We investigated the structural and electronic properties of the compound NC2 using density functional theory (DFT). The optimized geometry, total energy, HOMO-LUMO gap, and vibrational spectra were calculated at the ωB97X/6–311+ G (d,p) level of theory. The calculated results showed that the molecule has a stable geometry with a trans-conformation. The HOMO-LUMO gap of 3.813 eV indicates that the molecule has moderate stability. The nature of noncovalent interactions are investigated using the methods reduced density gradient (RDG) and topology analysis like quantum theory of atoms in molecules (QTAIM) proposed by Bader et al. The compound NC2 is found to adhere to the Lipinski's rule of five and exhibit good pharmacokinetic properties. [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]

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 present paper reports the chemical synthesis, structure study, Hirshfeld surface analyses, vibrational properties, and thermal analysis of new hybrid compound called: bis-benzymidazolium hexachlorodicuprate(II). It is crystallized in the monoclinic system P2/ n at room temperature with the following parameters: a = 16.7794 (18) Å, b = 6.4216 (6) Å, c = 18.535 (2) Å, β = 92.931 (8)°, and Z = 8. The structure of this compound might be described as layered with two parallel anionic and cationic layers. In this structure, the Cu ion, surrounded by five chlorides, adopts the square pyramidal coordination geometry. The [CuCl] square pyramids sharing two common Cl atoms are held together forming chains of dimers of the form [CuCl]. Network hydrogen-bonding and π-π interaction assures the cohesion between these layers and stabilizes the crystal. Hirshfeld surface analyses and fingerprint plots are used for decoding intermolecular interactions in the crystal network and contribution of component units for the construction of the 3D architecture. The vibration properties of this structure were studied by Raman scattering and infrared spectroscopies. Thermogravimetric analysis and differential scanning calorimetry measurements have been carried out on (CHN)[CuCl] crystal in the temperature range between 275 and 500 K. [ABSTRACT FROM AUTHOR]

The synthesis, crystal structure and spectroscopic and electronic properties of N‐(2‐methyl‐5‐nitrophenyl)‐4‐(pyridin‐2‐yl)pyrimidin‐2‐amine (NPPA), C16H13N5O2, a potential template for drug design against chronic myelogenous leukemia (CML), is reported. The design and construction of the target molecule were carried out starting from the guanidinium nitrate salt (previously synthesized) and the corresponding enaminone. X‐ray diffraction analysis and a study of the Hirshfeld surfaces revealed important interactions between the nitro‐group O atoms and the H atoms of the pyridine and pyrimidine rings. A crystalline ordering in layers, by the stacking of rings through interactions of the π–π type, was observed and confirmed by a study of the shape‐index surfaces and dispersion energy calculations. Quantitative electrostatic potential studies revealed the most positive value of the molecule on regions close to the N—H groups (34.8 kcal mol−1); nevertheless, steric impediments and the planarity of the molecule do not allow the formation of hydrogen bonds from this group. This interaction is however activated when the molecule takes on a new extended conformation in the active pocket of the enzyme kinase (PDB ID 2hyy), interacting with protein residues that are fundamental in the inhibition process of CML. The most negative values of the molecule are seen in regions close to the nitro group (−35.4 and −34.0 kcal mol−1). A molecular docking study revealed an energy affinity of ΔG = −10.3 kcal mol−1 for NPPA which, despite not having a more negative value than the control molecule (Imatinib; ΔG = −12.8 kcal mol−1), shows great potential to be used as a template for new drugs against CML. [ABSTRACT FROM AUTHOR]

[Display omitted] In this research paper, (C 6 H 9 N 2) 2 [CdCl 4 ], was effectively synthesized using the slow solvent evaporation procedure. Single crystal X-ray diffraction (scXRD) analysis revealed that the compound crystallizes in the triclinic system, specifically in the space group P 1 ¯. Powder XRD (PXRD) of the bulk material showed some minor impurities. The atomic arrangement of the title structure comprises discrete tetrahedral groups [CdCl 4 ]2− linked to the organic entities through weak N(C) H...Cl hydrogen bonds. Solid-state contacts were further studied through Hirshfeld surface analyses, complemented by 2D fingerprint plots. Computational results, obtained using the B3LYP tool with 6-311++G(d,p) + LANL2DZ mixed basis set, demonstrated consistent geometrical, vibrational, and electronic features to the experimental data. Non-covalent interactions were explored in depth using Atoms-In-Molecule (AIM) and Reduced Density Gradient (RDG) analyses. Thermogravimetry (TG) and Differential Scanning Calorimetry (DSC) analyses showed melting at 378 K and decomposition at around 540 K. Furthermore, the inhibition activity of the examined compound was explored in-silico through molecular docking studies targeting the inducible Nitric Oxide Synthase (iNOS) enzymes. [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]

The present paper undertakes the study of (CHN)CuCl, which is a new hybrid compound. It is synthesized and characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis, and FT-IR, FT-Raman, and impedance spectroscopies. It is crystallized in the monoclinic system with C2/c space group. Its crystal structure was determined and refined down to an R value of 0.05 and a wR value of 0.14. The structure can be described by the alternation of two different, cationic-anionic layers parallel to (110) plan. This complex is assembled into 3D supramolecular architecture by hydrogen bonds (N-H...Cl, C-H...Cl) and π-π interactions. Hirshfeld surface analyses and fingerprint plots are used for decoding intermolecular interactions in the crystal network and contribution of component units for the construction of the 3D architecture. The presence of different functional groups and the nature of their vibrations were identified by FT-IR and FT-Raman spectroscopies. The material is characterized by impedance spectroscopy technique measured in 209-500 MHz frequency and 296-390 K temperature ranges. In addition, the Cole-Cole (Zʺ versus Zʹ) plots were well fitted to an equivalent circuit built up by a parallel combination of resistance (R) and constant phase elements (CPEs). The close values of activation energies obtained from the analysis of equivalent circuit data confirm that the transport is through ion hopping mechanism in the bis (4-benzylpyridinium) tetrachlorocuprate. [ABSTRACT FROM AUTHOR]

Single crystals of N-carbamothioylacetamide (NCTA) were grown by slow evaporation technique at constant temperature. The structure is elucidated by single crystal XRD analysis. The studies reveal that the molecule is associated with accommodating weak C-O···H, N-H···O, N-H···S, C-H···N, C···C and H···H stacking interactions which are responsible for the formation and strengthening of supramolecular assembly. Inter- and intramolecular hydrogen bonding interactions exhibit supramolecular architecture in the crystal packing. Two different types of architecture, i.e., a column like packing, and cluster network type of infrastructure are observed. Hirshfeld surfaces and Fingerprint plots were used to locate and analyze the percentage of hydrogen bonding interactions. The various functional groups present in the molecule are confirmed by FT-IR analysis. Density functional theory computations of the vibrational spectrum, molecular geometry, HOMO-LUMO energy gaps, NBO and hyperpolarizability (β) were successfully evaluated. Facts concerning with the size, shape, charge density distribution and site of chemical reactivity of the molecule have been obtained by mapping electron density with electrostatic potential (ESP). [ABSTRACT FROM AUTHOR]

In this paper, the title compound was synthesized from N-benzoyl-N′,N′-dibenzylthiourea ligand and potassium tetrachloroplatinate(II), and its interaction with human (HSA) and bovine (BSA) serum albumin was evaluated. Also, the crystal structure was determined from single-crystal X‐ray diffraction, confirming that the platinum atom is coordinated with two chelated N-benzoyl-N′,N′-dibenzylthiourea ligands in a distorted square-planar geometry. In the solid state, Hirshfeld surface analysis emphasizes that the molecules are connected by non-classical C–H⋯C, C–H⋯S and H⋯H intermolecular contacts. These weak interactions can be mainly responsible due to complex-BSA and complex-HSA binding. The complex interacts differently with HSA and BSA such as observed by the binding constant, K b , presenting values of around 105 M−1 and 104 M−1, respectively. Thermodynamic parameters (Δ G , Δ H and Δ S) suggest spontaneous interactions between complex and the proteins. [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]

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]

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]