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The structure and biological diversities of [Zn(BPTMorph)(H2O)3](ClO4)2 (1), [Zn(BPTMorph)(NO3)2] (2), and [Cd(BPTMorph)(NO3)2] (3) complexes were described. In all complexes, the Zn(II) and Cd(II) ions are coordinated with one 4‐(4,6‐bis(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)‐1,3,5‐triazin‐2‐yl)morpholine (BPTMorph) molecule as a pincer NNN‐chelate. The rest of the coordination sphere was found to depend on the type of anion. In 1, there are three coordinated water molecules leading to a distorted octahedral geometry around Zn(II). In 2 and 3, there are two coordinated NO3− groups that differ in their coordination modes. The two NO3− groups are monodentate in 1 and bidentate in 3. Hence, the coordination numbers of Zn(II) and Cd(II) are 5 and 7, respectively. Supramolecular structure investigations indicated the importance of O···H contacts in the molecular packing. The percentages of O···H contacts are 35.4%–36.1%, 44.8%, and 39.7% in complexes 1–3, respectively. The energy breakdown for the intermolecular interactions was performed using energy framework analysis to explore the forces that dominate these interactions. Anticancer activity of complexes 1–3 and BPTMorph against HepG‐2, MCF‐7, and A‐549 cancerous cells was presented. The best result is found for complex 3 against A‐549 where the IC50 is 2.77 ± 0.26 μg/mL and selectivity index is 12.5 although the corresponding values for BPTMorph are 32.39 ± 2.82 μg/mL and 2.7, respectively. In addition, 3 outperformed the anticancer drug cis‐platin against all cell lines. The antimicrobial activity of 3 is the best compared to 1, 2, and BPTMorph. Interestingly, 3 showed antibacterial efficiency comparable to gentamycin against Proteus vulgaris. [ABSTRACT FROM AUTHOR]

ABSTRACT This article presents the synthesis of a novel mononuclear Co (II) complex [Co(9‐BuA)2Cl2] (1), its characterization, supramolecular packing pattern, theoretical calculations, anticancer properties, and molecular docking studies. Complex 1 was generated from 9‐butyl adenine (9‐BuA) building block and characterized by spectroscopic methods (FT‐IR, mass, elemental analysis) and single crystal X‐ray diffraction analysis. The cobalt (II) ion in complex 1 is distorted in its tetrahedral environment. The Co+2 is coordinated to the two rare N1 binding sites of the pyrimidinate moiety of two 9‐BuA ligands and two chlorine atoms occupying the axial positions. Both intramolecular and intermolecular hydrogen bonds support the formation of supramolecular assembly and stabilize the crystal structure. The nature of the intermolecular interactions in the supramolecular network was also decoded by Hirshfeld surface analysis and molecular surface contours (dnorm). The percentage contributions are represented by 2D fingerprint plots. The average energy between dimers was determined by the energy framework analysis, and the crystal packing's three‐dimensional topology was also investigated. Density functional theory (DFT) has been used to ascertain the geometry and interactions in the complex. The cytotoxic effects of Co (II) complex 1 and corresponding 9‐BuA ligand were investigated in Dalton's lymphoma (DL) malignant cancer cells and on normal peripheral blood mononuclear cells (PBMCs) to evaluate their anticancer activity. Finally, molecular docking analyses have been carried out to analyze the nature of molecular interactions between Co (II) complex 1 and the receptor. [ABSTRACT FROM AUTHOR]

The structures of three 1:1 cocrystal forms of etoricoxib {ETR; systematic name: 5‐chloro‐2‐(6‐methylpyridin‐3‐yl)‐3‐[4‐(methylsulfonyl)phenyl]pyridine, C18H15ClN2O2S} have been synthesized and characterized by single‐crystal X‐ray diffraction; these are etoricoxib–benzoic acid (1/1), C18H15ClN2O2S·C7H6O2 (ETR–Bz), etoricoxib–4‐fluorobenzoic acid (1/1), C18H15ClN2O2S·C7H5FO2 (ETR–PFB), and etoricoxib–4‐nitrobenzoic acid (1/1), C18H15ClN2O2S·C7H5NO4 (ETR–PNB). Powder X‐ray diffraction and thermal differential scanning calorimetry–thermogravimetry (DSC–TG) techniques were also used to characterize these multicomponent systems. Due to the influence of the corresponding acids, ETR shows different conformations. Furthermore, the energetic contributions of the supramolecular motifs have been established by energy framework studies of the stabilizing interaction forces and are consistent with the thermal stability of the cocrystals. [ABSTRACT FROM AUTHOR]

Chronic myeloid leukaemia (CML) is primarily treated using imatinib mesylate, a tyrosine kinase inhibitor (TKI) targeting the BCR::ABL1 oncoprotein. However, the development of drug resistance and adverse side effects necessitate the exploration of alternative therapeutic agents. This study presents the synthesis and characterization of a novel imatinib analogue, 3-chloro-N-(2-methyl-5-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)phenyl)benzamide (PAPP1). The compound’s structure was elucidated using X-ray crystallography and spectroscopic techniques, including NMR, infrared and UV–visible. Crystallographic analysis reveals that PAPP1 consists of a phenyl–amino–pyridine–pyrimidine (PAPP) scaffold with substituted aromatic rings forming a nearly coplanar geometry. Additionally, supramolecular interactions in the crystal are mediated by hydrogen bonds and dispersion forces, forming dimers and layered structures. Molecular docking studies demonstrate strong binding affinity to the ABL1 enzyme, with PAPP1 showing comparable binding energy to imatinib, indicating its potential as a lead compound for further development. Computational studies, including molecular electrostatic potential and vibrational analysis, provide further support for the structural stability and bioactivity of PAPP1. These findings suggest that PAPP could be a promising scaffold for future CML drug design, offering a potential alternative to existing TKIs, and PAPP1 is a promising lead susceptible to optimization.

The [ZnL(ONO2)2] 1 and [ZnL(NCS)2] 2 complexes were synthesized using self-assembly of the s-triazine tridentate ligand (L) with Zn(NO3)2·6H2O and Zn(ClO4)2·6H2O/NH4SCN, respectively. The Zn(II) is further coordinated by two nitrate and two isothiocyanate groups as monodentate ligands in 1 and 2, respectively. Both complexes have distorted square pyramidal coordination environments where the extent of distortion is found to be greater in 2 (τ5 = 0.41) than in 1 (τ5 = 0.28). Hirshfeld calculations explored the significant C···O, C···C, N···H, and O···H contacts in the molecular packing of both complexes. The energy framework analysis gave the total interaction energies of −317.8 and −353.5 kJ/mol for a single molecule in a 3.8 Å cluster of 1 and 2, respectively. The total energy diagrams exhibited a strong resemblance to the dispersion energy frameworks in both complexes. NBO charge analysis predicted the charges of the Zn(II) in complexes 1 and 2 to be 1.217 and 1.145 e, respectively. The electronic configuration of Zn1 is predicted to be [core] 4S0.32 3d9.98 4p0.45 4d0.02 5p0.01 for 1 and [core] 4S0.34 3d9.97 4p0.53 4d0.02 for 2. The increased occupancy of the valence orbitals is attributed to the donor→acceptor interactions from the ligand groups to Zn(II). The Zn(II) complexes were examined for their cytotoxic and antimicrobial activities. Both 1 and 2 have good cytotoxic efficiency towards HCT-116 and A-549 cancerous cell lines. We found that 1 is more active (IC50 = 29.53 ± 1.24 and 35.55 ± 1.69 µg/mL) than 2 (IC50 = 41.25 ± 2.91 and 55.05 ± 2.87 µg/mL) against both cell lines. Also, the selectivity indices for the Zn(II) complexes are higher than one, indicating their suitability for use as anticancer agents. In addition, both complexes have broad-spectrum antimicrobial activity (IC50 = 78–625 μg/mL) where the best result is found for 2 against P. vulgaris (IC50 = 78 μg/mL). Its antibacterial activity is found to be good compared to gentamycin (5 μg/mL) as a positive control against this microbe. [ABSTRACT FROM AUTHOR]

In the title benzylideneaniline Schiff base, C18H22N2O, the aromatic rings are inclined to each other by 46.01 (6)°, while the Car—N= C—Car torsion angle is 176.9 (1)°. In the crystal, the only identifiable directional interaction is a weak C—H...π hydrogen bond, which generates inversion dimers that stack along the a-axis direction.

In the title benzyl­ideneaniline Schiff base, C18H22N2O, the aromatic rings are inclined to each other by 46.01(6)°, while the Car--N= C--Car torsion angle is 176.9(1)°. In the crystal, the only identifiable directional inter­action is a weak C--H...π hydrogen bond, which generates inversion dimers that stack along the a-axis direction. [ABSTRACT FROM AUTHOR]

Overall, drug design is a dynamic and evolving field, with researchers constantly working to improve their understanding of molecular interactions, develop new computational methods, and explore innovative techniques for creating effective and safe medications. The process can involve steps such as the identification of targets, the discovery of lead compounds, lead optimization, preliminary testing, human trials, regulatory approval and finally post-marketing surveillance, all aimed at bringing a new drug from concept to market. In this article, the synthesis of the novel triazolequinoxalin (TZQ) 1-((1-hexyl-1H-1,2,3-triazol-5-yl)methyl)-3-phenylquinoxalin-2(1H)-one (4) is reported. The structure has been identified with a variety of spectroscopic methods (1H, 13C NMR, and LC-MS) and finally, the structure has been determined by X-ray diffraction (XRD) studies. The TZQ molecule has crystallized in the monoclinic space C2/c group with unit cell dimensions a = 41.201(2) Å, b = 10.6339(6) Å, c = 9.4997(4) Å, β = 93.904(4). The crystal structure is stabilized by intermolecular interactions (N–H ⋯ O and N–H … Cg) occurring within the molecule. The presence of these intermolecular interactions is evaluated through analysis of Hirshfeld surfaces (HS) and two-dimensional (2D) chemical fingerprints map. Additionally, energy frameworks were employed to identify the prevailing interaction energy influencing the molecular arrangement. Density Functional Theory (DFT) calculations were computed to establish concurrence between theoretical and experimental results. Furthermore, the HOMO-LUMO energy levels were determined using the B3LYP/6-31+G(d, p) level of theory. Finally, molecular docking was used to predict the anti-cancer activity of the compound (4) against PFKFB3 kinase and presented noticeable hydrophilic and hydrophobic interactions at the active site region.

Two crystal structures of chalcones, or 1,3‐diarylprop‐2‐en‐1‐ones, are presented; both contain a p‐methyl substitution on the 3‐Ring, but differ with respect to the m‐substitution on the 1‐Ring. Their systematic names are (2E)‐3‐(4‐methylphenyl)‐1‐(3‐{[(4‐methylphenyl)methylidene]amino}phenyl)prop‐2‐en‐1‐one (C24H21NO) and N‐{3‐[(2E)‐3‐(4‐methylphenyl)prop‐2‐enoyl]phenyl}acetamide (C18H17NO2), which are abbreviated as 3′‐(N=CHC6H4‐p‐CH3)‐4‐methylchalcone and 3′‐(NHCOCH3)‐4‐methylchalcone, respectively. Both chalcones represent the first reported acetamide‐substituted and imino‐substituted chalcone crystal structures, adding to the robust library of chalcone structures within the Cambridge Structural Database. The crystal structure of 3′‐(N=CHC6H4‐p‐CH3)‐4‐methylchalcone exhibits close contacts between the enone O atom and the substituent arene ring, in addition to C…C interactions between the substituent arene rings. The structure of 3′‐(NHCOCH3)‐4‐methylchalcone exhibits a unique interaction between the enone O atom and the 1‐Ring substituent, contributing to its antiparallel crystal packing. In addition, both structures exhibit π‐stacking, which occurs between the 1‐Ring and R‐Ring for 3′‐(N=CHC6H4‐p‐CH3)‐4‐methylchalcone, and between the 1‐Ring and 3‐Ring for 3′‐(NHCOCH3)‐4‐methylchalcone.The structures for 3′‐(N=CHC6H4‐p‐CH3)‐4‐methylchalcone and 3′‐(NHCOCH3)‐4‐methylchalcone are the first reported structures containing their respective 3′‐substituents. [ABSTRACT FROM AUTHOR]

In this study, the 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitrile derivatives were synthesized, crystallized, and their molecular geometries were established by the SCXRD method. The significance of weak intermolecular interactions in the self‐assembly of 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles was then investigated. The supramolecular framework analysis indicated that 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles establish their network in self‐assembly mainly by N−H⋅⋅⋅O, N−H⋅⋅⋅N, C−H⋅⋅⋅O, C−H⋅⋅⋅C, C−H⋅⋅⋅N, and C−H⋅⋅⋅π interactions. The energy framework analysis revealed the dominant contribution of electrostatic energy in the crystal packing of the titled compounds. The PASS prediction of the titled compounds has shown a reasonably good affinity towards Insulin‐regulated aminopeptidase. Further, the molecular docking study with Insulin‐regulated aminopeptidase receptor has shown the higher affinity of the titled compounds to the zinc binding pocket over the other pockets. [ABSTRACT FROM AUTHOR]

The title compound, C35H22ClNO7, is a non-liquid crystal with a bent-shaped molecule. The dihedral angles between adjacent aromatic rings in the molecule (starting from the cyanobenzene ring) are 72.61 (2), 87.69 (4), 64.08 (2) and 88.23 (2)°, indicating that adjacent rings are close to perpendicular to each other. In the crystal, the molecules are linked by weak C—H...N and C—H...π interactions, thereby forming a two-dimensional supramolecular architecture in the ac plane. The most important contributions to the crystal packing arise from H...H (59.3%), S...H (27.4%) and O...H (7.5%) interactions, as determined by a Hirshfeld surface analysis.

New hydrazone derivate, (1Z,2E)-2-(2-(1-(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)ethyl)hydrazineylidene)-2-(p-tolyl)acetaldehyde oxime (H2L) was synthesized by 5-acetyl-1,3-dimethyl-barbituric acid and p-methyl isonitrosophenylhydrazine. Its molecular and crystal structures were determined by single crystal X-ray analysis. It belongs to triclinic system P-1 space group with a = 7.1722 (3) Å, b = 10.5362 (4) Å, c = 11.7675 (5) Å, α = 98.844 (4)°, β = 98.882 (4)°, γ = 104.330 (4)°, Z = 2 and V = 833.95 (6) Å3. In the molecular structure, the intramolecular N–H···O and N–H···N hydrogen bonds enclose S(6) ring motifs. In the crystal structure, the intermolecular C–H···O and O–H···O hydrogen bonds link the molecules into centrosymmetric dimers, enclosing R22(10) and R44(10) ring motifs, in which they may be effective in stabilization of the structure. The Hirshfeld surface analysis of crystal structure indicates that the most important contributions for crystal packing are from H...H (48.5%), H...O/O...H (23.7%) and H...C/C...H (9.7%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in crystal packing. Computational chemistry indicates that in the crystal, O–H···O and C–H···O hydrogen bond energies are 95.9 and 87.5 kJ mol−1. The evaluation of the electrostatic, dispersion and total energy frameworks indicates that stabilization is dominated via the nearly equal strengths of the electrostatic and dispersion energy contributions. [ABSTRACT FROM AUTHOR]

The amino group of 2‐amino‐5‐(4‐halophenyl)‐1,3,4‐chalcogenadiazole has been replaced with bromo/iodo substituents to obtain a library of four compositionally related compounds. These are 2‐iodo‐5‐(4‐iodophenyl)‐1,3,4‐thiadiazole, C8H4I2N2S, 2‐bromo‐5‐(4‐bromophenyl)‐1,3,4‐selenadiazole, C8H4Br2N2Se, 2‐bromo‐5‐(4‐iodophenyl)‐1,3,4‐selenadiazole, C8H4BrIN2Se, and 2‐bromo‐5‐(4‐iodophenyl)‐1,3,4‐thiadiazole, C8H4BrIN2S. All were isostructural and contained bifurcated Ch...N (Ch is chalcogen) and X...X (X is halogen) interactions forming a zigzag packing motif. The noncovalent Ch...N interaction between the chalcogen‐bond donor and the best‐acceptor N atom appeared preferentially instead of a possible halogen bond to the same N atom. Hirshfeld surface analysis and energy framework calculations showed that, collectively, a bifurcated chalcogen bond was stronger than halogen bonding and this is more structurally influential in this system. [ABSTRACT FROM AUTHOR]

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The title compound, C35H22ClNO7, is a non-liquid crystal with a bent-shaped molecule. The dihedral angles between adjacent aromatic rings in the molecule (starting from the cyanobenzene ring) are 72.61 (2), 87.69 (4), 64.08 (2) and 88.23 (2)°, indicating that adjacent rings are close to perpendicular to each other. In the crystal, the molecules are linked by weak C--H--N and C-H-tt interactions, thereby forming a two-dimensional supramolecular architecture in the ac plane. The most important contributions to the crystal packing arise from H--H (59.3%), S--H (27.4%) and O--H (7.5%) interactions, as determined by a Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

• Eight half-sandwich central, planar, and axial chiral Ru complexes were prepared. • Supramolecular architecture of the X-ray crystal structures was investigated. • Noncovalent interactions were quantified by Hirshfeld surface analysis. • Interaction energies were calculated by CE-B3LYP model and visualized by energy framework. • DFT calculation revealed rotation energy barriers of η6 -arene of each conformer. The preparation of organometallic compounds has provided new molecular complexity in molecular science. The stereochemistry of organometallics has long been a great challenge due to the large atom radius and more valency. Herein, eight ruthenium piano-stool shaped Ru complexes 2a-d and 3a-d with η6 -planar chirality and Ru-center chirality were successfully synthesized and resolved, and the absolute configurations were determined by X-ray diffraction analysis. Racemization experiment revealed the stability differences of the Ru complexes in various solvents. Furthermore, in asymmetric unit of complex 3b , there are two conformers bearing opposite η6 -arene-Ru axial chirality. In the supramolecular organization, all of the Ru complexes are stabilized by hydrogen bonding, C-H···π and Cl/I···π interactions. π···π interaction was only observed in complex 3b. The Hirshfeld surface analysis and 2D fingerprint plot show that the eight complexes have a similar contribution composed of different noncovalent interactions to the stabilization of crystal packing. Interestingly, only complex 3b has 3.5 % C···C interaction. The pairwise interaction energies were calculated using CE-B3LYP energy model and further visualized by 3D-energy framework, which show that the dominant interaction for all complexes is dispersion. Theoretical energies of each conformer of complex 2a-d and 3a-d with η6 -arene rotated at different angles were calculated by DFT method, and the energy barrier between the two conformations was around 2–3 kcal/mol. Halide ligand exchange experiments on complex (S Ru)- 1a were performed and the plausible mechanism was proposed. These results have provided new evidence for the design of molecules with specific fine stereochemical information for potential applications in medicinal and material chemistry. [Display omitted] [ABSTRACT FROM AUTHOR]

• Preparation and characterization of α-DNAN and β-DNAN. • The melting enthalpy, Hirshfeld surface, energy framework and RDG analysis of α-DNAN and β-DNAN. • α-DNAN transformation into β-DNAN and β-DNAN transformation into α-DNAN. The 2,4-dinitroanisole (DNAN) is the new liquid phase carrier used widely in the melt cast explosive. DNAN has two crystal forms and there is relatively little research on two crystal forms. In this article α-DNAN and β-DNAN are prepared by cooling crystallization methods with different cooling rates and subjected to HPLC, IR, DSC, morphology and x-ray single crystal diffraction analysis. The Δ H m of β-DNAN is 17.651 kJ·mol−1 and the Δ H m of α-DNAN is 20.758 kJ·mol−1. According to Hirshfeld surface analysis, β-DNAN has 15.3 % O∙∙∙O contacts and 54.5 % O∙∙∙H contacts, while α-DNAN has 10.6 % O∙∙∙O contacts and 61.8 % O∙∙∙H contacts. The enrichment ratios for all contacts of α-DNAN and β-DNAN are calculated. The total interaction energy from energy framework of β-DNAN and α-DNAN are -107.9 kJ·mol−1 and -201.2 kJ·mol−1. The red color representing steric repulsive interactions is the same and the green color representing van der Waals interactions is different according to RDG analysis of α-DNAN and β-DNAN. From above four perspectives, it been proven that α-DNAN is more batter thermal stability than β-DNAN. The solvent non-solvent method can achieve α-DNAN transformation into β-DNAN. The β-DNAN transformation into α-DNAN is studied at 313.15 K, 323.15 K and 333.15 K. Comparing the two crystal transformation processes, α-DNAN transformation into β-DNAN is difficult, while β-DNAN transformation into α-DNAN is easy to achieve. This indicate crystal stability of β-DNAN is poor, while crystal stability of α-DNAN is good. [Display omitted] [ABSTRACT FROM AUTHOR]

• The structures of four binary cocrystals of 5-hydroxyisophthalic acid and diverse N-donor bases are determined using single crystal X-ray diffraction techniques. • The resemblances and distinctions in supramolecular synthon structures are analyzed and discussed. • The non-covalent weak interactions are comprehensively investigated by hirshfeld surface, fingerprint plot analyses and energy framework analysis. • The energetic characteristics of the synthons involving distinct non-covalent interactions, such as O–H···N, C–H···O and C–H⋯π interactions are explored by NCI Plot and QTAIM analysis. The designed creation of cocrystals between 5-hydroxyisophthalic acid and diverse N-donor bases has been investigated by supramolecular synthon formations. The structures of four binary cocrystals are determined using single crystal X-ray diffraction technique. The resemblances and distinctions in supramolecular synthon structures have been analyzed and discussed. The interaction pattern changes with alteration in the structure and basicity of the N atoms of the respective bases. The acid···pyridine hetero-synthon, a supramolecular synthon between unlike functional groups, plays a major role in forming all the cocrystals. Apart from acid···pyridine synthon, hydroxyl···pyridine hetero-synthons are observed in HPA:DPE-I and HPA:DPE-I cocrystal. Whereas, acid···hydroxyl heterosynthons are found in HPA:AZO and HPA:TMP cocrystals. As hetero-synthons are energetically preferred regarding homosynthons, the latter is not observed in the structures. It is noticed that apart from strong O–H···N hydrogen bonds, comparatively weak C–H···O hydrogen bonds are also crucial in crystal packing and stability. DFT calculations along with Hirshfeld analysis have been performed to estimate the energetic characteristics of different interactions and crystal packing of the aforementioned cocrystals. Further, energetic characteristics of the synthons involving distinct non-covalent interactions, such as O–H···N, C–H···O and C–H⋯π interactions, are explored by intricate combination of computational methods i.e. QTAIM analysis and the non-covalent interaction (NCI) plot index. [Display omitted] [ABSTRACT FROM AUTHOR]

Two polymorphs of the title tetrakis-substituted pyrazine carboxylic acid, 3,3′,3′′,3′′′-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene))tetrakis(sulfanediyl]}tetrapropionic acid, C20H28N2O8S4, (H4L1), have been obtained, H4L1_A and H4L1_B. Each structure crystallized with half a molecule in the asymmetric unit of a triclinic P\overline{1} unit cell. The whole molecules are generated by inversion symmetry, with the pyrazine rings being located about inversion centers. The crystals of H4L1_B were of poor quality, but the X-ray diffraction analysis does show the change in conformation of the –CH2—S—CH2—CH2– side chains compared to those in polymorph H4L1_A. In the crystal of H4L1_A, molecules are linked by two pairs of O—H...O hydrogen bonds, enclosing R22(8) ring motifs forming layers parallel to plane (100), which are linked by C—H...O hydrogen bonds to form a supramolecular framework. In the crystal of H4L1_B, molecules are also linked by two pairs of O—H...O hydrogen bonds enclosing R22(8) ring motifs, however here, chains are formed propagating in the [001] direction and stacking up the a-axis. Reaction of H4L1 with Hg(NO3)2 in the presence of a potassium acetate buffer did not produce the expected binuclear complex, instead crystals of a potassium–organic framework were obtained, poly[(μ-3-{[(3,5,6-tris{[(2-carboxyethyl)sulfanyl]methyl}pyrazin-2-yl)methyl]sulfanyl}propanoato)potassium], [K(C20H27N2O8S4)]n (KH3L1). The organic mono-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. A carboxy H atom is disordered by symmetry and the charge is compensated for by a potassium ion. A similar reaction with Zn(NO3)2 resulted in the formation of crystals of a dipotassium-organic framework, poly[(μ-3,3′-{[(3,6-bis{[(2-carboxyethyl)sulfanyl]methyl}pyrazine-2,5-diyl)bis(methylene)]bis(sulfanediyl)}dipropionato)dipotassium], [K2(C20H26N2O8S4)]n (K2H2L1). Here, the organic di-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. Two symmetry-related acid groups are deprotonated and the charges are compensated for by two potassium ions.

• The successful ketalization of 2‑bromo-3-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)−1-phenylprop-2-en-1-one in the presence of an amine. • The obtained compound, 2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)−3,3-diethoxy-1-phenylpropan-1-one, was fully characterized using IR, MS, 1H and 13C NMR, as well as X-ray diffraction techniques. • Comparative analysis was conducted with computational results and the obtained experimental data. • The systematic studies various methods such as Hirshfeld surface analyses, topology, energy framework, molecular docking, and ADME/T analysis in order to the understanding of solid-state interactions. An important finding is that the ketalization of 2‑bromo-3-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-1-phenylprop-2-en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1H, 13C NMR spectrometry, as well as X-ray diffractometry. Experimental spectrum values of the molecule were compared with experimental data. Optimized structures of the molecule were obtained on the B3LYP, HF, M062X methods and 6–31++ G (d,p) basis set. Additionally, Hirshfeld surface analyses was performed in order to obtain information about the interactions in the crystal packing. [Display omitted] [ABSTRACT FROM AUTHOR]

The ligand (HL) and its complex [Co(HL)Cl2(H2O)] were synthesized and were elucidated using structural and spectroscopic techniques. The crystal structures of HL are consolidated by C-H···Cl and C-H···N hydrogen bonds. 2D Fingerprint plots and Hirshfeld Surface analysis have been used to explore intermolecular interactions. The HL acts as a tri-dentate via NNN donors toward the metal ion inside octahedral geometry with Co(II). S. Typhimurium and B. subtilis were the most sensitive microorganisms to the synthesized compounds. The complex exhibited better biological and antibacterial activity than the HL. Finally, Co(II) compound has been found to have great potential as new metallodrugs. [ABSTRACT FROM AUTHOR]

In recent years, the occurrence of cascading failures and blackouts arising from cyber intrusions in the underlying configuration of power systems has increasingly highlighted the need for effective power management that is able to handle this issue properly. Moreover, the growing use of renewable energy resources demonstrates their irrefutable comparative usefulness in various areas of the grid, especially during cascading failures. This paper aims to first identify and eventually protect the vulnerable areas of these systems by developing a hybrid structure-based microgrid against malicious cyber-attacks. First, a well-set model of system vulnerability indices is presented to indicate the generation unit to which the lines or buses are directly related. Indeed, we want to understand what percentage of the grid equipment, such as the lines, buses, and generators, are vulnerable to the outage of lines or generators arising from cyber-attacks. This can help us make timely decisions to deal with the reduction of the vulnerability indices in the best way possible. The fact is that employing sundry renewable resources in efficient areas of the grid can remarkably improve system vulnerability mitigation effectiveness. In this regard, this paper proposes an outstanding hybrid-energy framework of AC/DC microgrids made up of photovoltaic units, wind turbine units, tidal turbine units, and hydrogen-based fuel cell resources, all of which are in grid-connect mode via the main grid, with the aim to reduce the percentage of the system that is vulnerable. To clearly demonstrate the proposed solution's effectiveness and ease of use in the framework, a cyber-attack of the false data injection (FDI) type is modeled and developed on the studied system to corrupt information (for instance, via settings on protective devices), leading to cascading failures or large-scale blackouts. Another key factor that can have a profound impact on the unerring vulnerability analysis concerns the uncertainty parameters that are modeled by the unscented transform (UT) in this study. From the results, it can be inferred that vulnerability percentage mitigation can be achieved by the proposed hybrid energy framework based on its effectiveness in the system against the modeled cyber-attacks. [ABSTRACT FROM AUTHOR]

The crystal structure of diphenyl (benzylcarbamothioyl)phosphoramide, (C6H5O)2P(O)(NHC(S)NHCH2C6H5), is reported. In the P(O)NHC(S)NH moiety the conformations are −ap/+ap/−sp, based on the O = P-N-C/P-N-C-N/P-N-C = S torsion angles (ap = antiperiplanar and sp = synperiplanar), which are different from the conformations of similar moiety in analogous structures retrieved from the Cambridge Structural Database (CSD). The calculated energies of the most stable seven conformers of the title compound (gas phase) are compared with the conformer found in the crystal structure, and the latter shows a relatively high energy value. In the crystal structure, a double-layered two-dimensional supramolecular assembly, along the bc plane, is mediated through (N-H···)(N-H···)O = P and π···π interactions, with cooperation from C-H···π, C-H···O and C-H···S. Energy framework calculations show the significant role of N-H···O hydrogen bonds in the c direction and the weak interactions with mainly dispersion component in the other two directions. The hydrogen bonds and weak interactions were confirmed by the quantum theory of atoms in molecules (AIM). [ABSTRACT FROM AUTHOR]

The title compound, C4H9N5 2+.2NO3-, crystallizes in the monoclinic crystal system, space group P21/c. The asymmetric unit, which comprises a diprotonated triaminopyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92 (4)° between the mean plane of the cation and that defined by both anions. In the crystal, hydrogen-bonding interactions between the 2,4,6-triaminopyrimidine cation and the nitrate anions lead to a one-dimensional supramolecular network with weak anionic interactions forming a three-dimensional network. These interactions were investigated using Hirshfeld surface analysis, which indicates that the most important contributions for the packing arrangement are from O...H/H...O (53.2%), N...H/H...N (12.5%) and C...H/H...C (9.6%) interactions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (Erep) is dominant. [ABSTRACT FROM AUTHOR]

A new bipyrazolo [1,5‐a]pyrimidine derivative, 2,2′,5′‐trimethyl‐7‐oxo‐4,7‐dihydro‐[6,7′‐bipyrazolo[1,5‐a]pyrimidine]‐3,3′‐dicarbonitrile dihydrate acetic acid solvate (3) has been synthesized via two different methods and characterized by single‐crystal X‐ray diffraction (XRD) and spectroscopic techniques. A plausible reaction mechanism in the synthesis of 3 through the two synthetic routes used has been proposed. The XRD analysis reveals that the two bicyclic moieties in 3 are close to perpendicular to one another. Some formal double bonds appear localized while others appear to involve some delocalization. In the crystal structure, a layer structure is formed by OH⋯O, OH⋯N and NH⋯O hydrogen bonds, along with weak CH⋯O and π‐stacking interactions. The energy framework indicates that the packing of 3 is mainly determined by dispersion interactions between molecules. The frontier molecular orbital analysis shows that 3 may act more as a nucleophile than an electrophile. The analysis of the Hirshfeld surface maps and 2D fingerprint plots of 3 reveal that intermolecular hydrogen bonding and H⋯H, N⋯H and O⋯H contacts are the major ones between the units of 3. The antibacterial activity of 3 is explored by its molecular docking into the binding site of tyrosyl‐tRNA synthetase, where it formed a stable complex with the amino acids of tyrosyl‐tRNA synthetase mainly through hydrogen bonding. [ABSTRACT FROM AUTHOR]

Baloxavir marboxil (BXM) is a new blockbuster FDA-approved anti-influenza virus agent. However, its poor solubility has limited its oral bioavailability. In this study, BXM was crystallized from several organic solvents, obtaining three polymorphs, and their dissolution behaviors were studied. Detailed crystallographic examination revealed that Form I is monoclinic, space group P21, with unit cell parameters a = 7.1159 (3) Å, b = 20.1967 (8) Å, c = 9.4878 (4) Å, β = 109.033 (1)°, V = 1289.02 (9) Å3, and Z = 2, and Form II is monoclinic, space group P21, with unit cell parameters a = 7.1002 (14) Å, b = 39.310 (7) Å, c = 9.7808 (18) Å, β = 110.966 (5)°, V = 2549.2 (8) Å3, and Z = 4. Form I has a rectangular three-dimensional energy frameworks net, while Form II has a two-dimensional net. On the other hand, Form II has a much larger percentage of its surface area of exposed hydrogen bond acceptors than Form I. These crystallographic features offered increased solubility and dissolution rate to Form II. The results of stability and solubility experiments suggest that Form II may be preferred in the solid form used for the industrial preparation of BXM medicinal products. [ABSTRACT FROM AUTHOR]

Pyridazine nuclei are essential elements of many natural and synthetic compounds with important biological activities. NMR and IR, as well as studies of mass spectrum, were emplyed to synthesize and characterize the title compound 6-chloro-3-[(4-methylphenoxy) methyl] [1,2,4] triazolo[4,3-b] pyridazine (CMTP). The structure of this compound was confirmed by using single crystal X-ray diffraction technique and it got crystallized in the monoclinic crystal system with the space group P21/c. The values of unit cell parameters are: a = 12.0965(7) Å, b = 13.6075(7) Å, c = 7.7686(4) Å, β = 93.942(3)° and Z = 4. Intermolecular hydrogen bonds of two types i.e., C-H...O and C-H...N, were noticed. Hirshfeld surface analysis was employed to account for these interaction bonds. Energy frameworks were carried out to know the dominant interaction energy involved in the molecular packing. DFT calculations were constructed to find the agreement between the theoretical and experimental values. HOMO-LUMO energy levels have been determined; global hardness, global softness, and other quantum chemical parameters have been calculated to reveal the chemical reactivity of the compound. In order to investigate the antioxidant activity of the compound, molecular docking studies were performed. [ABSTRACT FROM AUTHOR]

The title imidazo[1,2-a] pyridine derivative, C13H8Br2N2, was synthesized via a single-step reaction method. The title molecule is planar, showing a dihedral angle of 0.62 (17)° between the phenyl and the imidazo[1,2-a] pyridine rings. An intramolecular C—H...N hydrogen bond with an S(5) ring motif is present. In the crystal, a short H...H contact links adjacent molecules into inversion-related dimers. The dimers are linked in turn by weak C—H...π and slipped π–π stacking interactions, forming layers parallel to (110). The layers are connected into a three-dimensional network by short Br...H contacts. Two-dimensional fingerprint plots and three-dimensional Hirshfeld surface analysis of the intermolecular contacts reveal that the most important contributions for the crystal packing are from H...Br/Br...H (26.1%), H...H (21.7%), H...C/C...H (21.3%) and C...C (6.5%) interactions. Energy framework calculations suggest that the contacts formed between molecules are largely dispersive in nature. Analysis of HOMO–LUMO energies from a DFT calculation reveals the pure π character of the aromatic rings with the highest electron density on the phenyl ring, and σ character of the electron density on the Br atoms. The HOMO–LUMO gap was found to be 4.343 eV.

The crystal structures of three mackinazolinone derivatives (2‐amino‐6,7,8,9‐tetrahydro‐11H‐pyrido[2,1‐b]quinazolin‐11‐one at room temperature, and 2‐nitro‐6,7,8,9‐tetrahydro‐11H‐pyrido[2,1‐b]quinazolin‐11‐one and N‐(11‐oxo‐6,8,9,11‐tetrahydro‐7H‐pyrido[2,1‐b]quinazolin‐2‐yl)benzamide at 100 K) are explored using X‐ray crystallography. To delineate the different intermolecular interactions and the respective interaction energies in the crystal architectures, energy framework analyses were carried out using the CE‐B3LYP/6‐31G(d,p) method implemented in the CrystalExplorer software. In the structures the different molecules are linked by C—H...O, C—H...N and N—H...O hydrogen bonds. Together with these hydrogen bonds, C—H...π and C—O...π interactions are involved in the formation of a three‐dimensional crystal network. A Hirshfeld surface analysis allows the visualization of the two‐dimensional fingerprint plots and the quantification of the contributions of H...H, H...C/C...H and H...O/O...H contacts throughout the different crystal structures. To obtain additional information on the intrinsic properties of our targets and to compare the experimental crystal structures with their respective conformations in the gas phase, quantum chemical calculations at the B3LYP‐D3BJ/6‐311++G(d,p) level of theory, including Grimme's D3 correction term and BJ damping functions, were carried out to account for intramolecular dispersion interactions. The identified energy gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO–LUMO gap) of our targets in the gas phase and in two implicit solvents (methanol and dimethyl sulfoxide) allow us to quantify the impact of different substituents on the reactivity of mackinazolinone derivatives. [ABSTRACT FROM AUTHOR]

Copper(I) π‐coordination compounds with allyl derivatives of azoles are an interesting subject of current research, but CuI π‐complexes with other transition‐metal ions incorporated in the structure have been virtually uninvestigated. The present work is directed toward the synthesis and structural characterization of the novel heterometallic CuI/FeII π‐complex di‐μ2‐chlorido‐1:2κ2Cl;2:3κ2Cl‐tetrakis[μ2‐5‐(prop‐2‐en‐1‐ylsulfanyl)‐1,3,4‐thiadiazol‐2‐amine]‐1:2κ2N4:N3;1(η2),κN4:2κN3;2:3κ2N3:N4;2κN3:3(η2),κN4‐dicopper(I)iron(II) tetrachloridoferrate(II), [Cu2FeCl2(C5H7N3S2)4][FeCl4] (1). The structure of the 5‐[(prop‐2‐en‐1‐yl)sulfanyl]‐1,3,4‐thiadiazol‐2‐amine (Pesta, C5H7N3S2) ligand is also presented. The cationic substructure in 1 consists of one FeII and two CuI ions bridged by two chloride ions along with two σ,σ‐ and two π,σ‐coordinated ligands, whereas the anionic part is built of isolated tetrahedral [FeCl4]2− ions. π‐Coordination of the Pesta allyl group to the CuI ions prevents agglomeration of the inorganic Cu–Cl–Fe–Cl–Cu part into infinate chains. An energy framework computational analysis was performed for Pesta. [ABSTRACT FROM AUTHOR]

Copper(I) π‐coordination compounds with allyl derivatives of azoles are an interesting subject of current research, but CuI π‐complexes with other transition‐metal ions incorporated in the structure have been virtually uninvestigated. The present work is directed toward the synthesis and structural characterization of the novel heterometallic CuI/FeII π‐complex di‐μ2‐chlorido‐1:2κ2Cl;2:3κ2Cl‐tetrakis[μ2‐5‐(prop‐2‐en‐1‐ylsulfanyl)‐1,3,4‐thiadiazol‐2‐amine]‐1:2κ2N4:N3;1(η2),κN4:2κN3;2:3κ2N3:N4;2κN3:3(η2),κN4‐dicopper(I)iron(II) tetrachloridoferrate(II), [Cu2FeCl2(C5H7N3S2)4][FeCl4] (1). The structure of the 5‐[(prop‐2‐en‐1‐yl)sulfanyl]‐1,3,4‐thiadiazol‐2‐amine (Pesta, C5H7N3S2) ligand is also presented. The cationic substructure in 1 consists of one FeII and two CuI ions bridged by two chloride ions along with two σ,σ‐ and two π,σ‐coordinated ligands, whereas the anionic part is built of isolated tetrahedral [FeCl4]2− ions. π‐Coordination of the Pesta allyl group to the CuI ions prevents agglomeration of the inorganic Cu–Cl–Fe–Cl–Cu part into infinate chains. An energy framework computational analysis was performed for Pesta. [ABSTRACT FROM AUTHOR]

Two polymorphs of the title tetra­kis-substituted pyrazine carb­oxy­lic acid, 3,3′,3′′,3′′′-{[pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene))tetra­kis­(sulfanedi­yl]}tetra­propionic acid, C20H28N2O8S4, (H4L1), have been obtained, H4L1_A and H4L1_B. Each structure crystallized with half a mol­ecule in the asymmetric unit of a triclinic P1̅ unit cell. The whole mol­ecules are generated by inversion symmetry, with the pyrazine rings being located about inversion centers. The crystals of H4L1_B were of poor quality, but the X-ray diffraction analysis does show the change in conformation of the –CH2—S—CH2—CH2– side chains compared to those in polymorph H4L1_A. In the crystal of H4L1_A, mol­ecules are linked by two pairs of O—H⋯O hydrogen bonds, enclosing R2²(8) ring motifs forming layers parallel to plane (100), which are linked by C—H⋯O hydrogen bonds to form a supra­molecular framework. In the crystal of H4L1_B, mol­ecules are also linked by two pairs of O—H⋯O hydrogen bonds enclosing R2²(8) ring motifs, however here, chains are formed propagating in the [001] direction and stacking up the a-axis. Reaction of H4L1 with Hg(NO3)2 in the presence of a potassium acetate buffer did not produce the expected binuclear complex, instead crystals of a potassium–organic framework were obtained, poly[(μ-3-{[(3,5,6-tris­{[(2-carb­oxy­eth­yl)sulfan­yl]meth­yl}pyrazin-2-yl)meth­yl]sulfan­yl}propano­ato)potassium], [K(C20H27N2O8S4)]n (KH3L1). The organic mono-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. A carb­oxy H atom is disordered by symmetry and the charge is compensated for by a potassium ion. A similar reaction with Zn(NO3)2 resulted in the formation of crystals of a dipotassium-organic framework, poly[(μ-3,3′-{[(3,6-bis­{[(2-carb­oxy­eth­yl)sulfan­yl]meth­yl}pyrazine-2,5-di­yl)bis(methyl­ene)]bis­(sulfanedi­yl)}dipropionato)dipotassium], [K2(C20H26N2O8S4)]n (K2H2L1). Here, the organic di-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. Two symmetry-related acid groups are deprotonated and the charges are compensated for by two potassium ions. [ABSTRACT FROM AUTHOR]

Phenyl benzene derivatives are important from medicinal point of view because of their widespread biological significance. In the present work the title compound, having molecular formula,C30 H22 has been synthesized and characterized by XRD, Hirshfeld surface and energy framework analysis. Single crystal x-ray diffraction analysis shows that the title compound crystallizes in orthorhombic system with space group Pbcn. Tetra phenyl benzene exhibits a symmetrical structure. The molecule exhibits C-H...Π interactions forming corrugated sheets. The bright red spot shows the C-H...Π interactions in the title compound which confirms the XRD results. The red and blue triangle on the shape index and the large flat region on the curvature refer to the C-H...Πinteractions. [ABSTRACT FROM AUTHOR]

Heterocyclic compounds play an important role in organic chemistry due to their wide variety of applications in pharmacy, veterinary science and agriculture. Many significant heterocycles having application in medicinal chemistry and material science has nitrogen fused heterocyclic imidazole ring as common structural motifs. Imidazoles are one among the heterocyclic compounds which show significant pharmacological properties. Due to the importance of imidazole derivatives two compounds2-(5-(3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl)thiophen-2-yl)-6-fluorobenzaldehyde and Methyl-3-(tert-butylamino)-2-(pyridin-2-yl)imidazo[1,2-a]pyridine-8-carboxylate has been synthesized, and the structures were confirmed by single crystal X-ray diffraction studies. In the crystals, molecules are linked by intermolecular C-H…S, N-H…N, and C-H…N hydrogen bonds. Both compounds exhibits π..π, and C-H…π interactions. Hirshfeld surface analysis revealed that in both compounds H…H interactions have the major contribution to the molecular surface. From the energy framework analysis, it was found that the dispersion components have a major contribution in crystal. [ABSTRACT FROM AUTHOR]

Baloxavir marboxil (BXM) is a new blockbuster FDA-approved anti-influenza virus agent. However, its poor solubility has limited its oral bioavailability. In this study, BXM was crystallized from several organic solvents, obtaining three polymorphs, and their dissolution behaviors were studied. Detailed crystallographic examination revealed that Form I is monoclinic, space group P21, with unit cell parameters a = 7.1159 (3) Å, b = 20.1967 (8) Å, c = 9.4878 (4) Å, β = 109.033 (1)°, V = 1289.02 (9) Å3, and Z = 2, and Form II is monoclinic, space group P21, with unit cell parameters a = 7.1002 (14) Å, b = 39.310 (7) Å, c = 9.7808 (18) Å, β = 110.966 (5)°, V = 2549.2 (8) Å3, and Z = 4. Form I has a rectangular three-dimensional energy frameworks net, while Form II has a two-dimensional net. On the other hand, Form II has a much larger percentage of its surface area of exposed hydrogen bond acceptors than Form I. These crystallographic features offered increased solubility and dissolution rate to Form II. The results of stability and solubility experiments suggest that Form II may be preferred in the solid form used for the industrial preparation of BXM medicinal products.

The title salt, C8H20N22+·2NO3−, was obtained by a reaction between 1,3-cyclohexanebis(methylamine) and nitric acid. The cyclohexane ring of the organic cation is in a chair conformation with the methylammonium substituents in the equatorial positions and the two terminal ammonium groups in a trans conformation. In the crystal, mixed cation–anion layers lying parallel to the (010) plane are formed through N—H...O hydrogen-bonding interactions; these layers are formed by infinite undulating chains running parallel to the [001] direction. The overall intermolecular interactions involved in the structure were quantified and fully described by Hirshfeld surface analysis. In addition, energy-framework calculations were used to analyse and visualize the three-dimensional topology of the crystal packing. The electrostatic energy framework is dominant over the dispersion energy framework.

An understanding of the driving forces resulting in crystallization vs organogel formation is essential to the development of modern soft materials. In the molecular structure of the title compound, methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate (MBO10Me), C23H30O4, the aromatic rings of the biphenyl group are canted by 6.6 (2)° and the long-chain ester group has an extended conformation. In the crystal, molecules are linked by O—H...O hydrogen bonds, forming chains along [10\overline{3}]. The chains are linked by C—H...O hydrogen bonds, forming layers parallel to the ac plane. The layers are linked by C—H...π interactions, forming a three-dimensional supramolecular structure. The extended structure exhibits a lamellar sheet arrangement of molecules stacking along the b-axis direction. Each molecule has six nearest neighbors and the seven-molecule bundles stack to form a columnar superstructure. Interaction energies within the bundles are dominated by dispersion forces, whereas intercolumnar interactions have a greater electrostatic component.

Almost equal molecular sizes of diiodoacetylene (C 2 I 2) and the [Br 3 ]− anion result in isomorphic neutral cocrystal (DMFc–C 2 I 2) and [DMFc]+Br 3 − salt. This isomorphic pair of neutral and ionic crystals provides a unique example for the analysis of different types of bonding resulting in isotypic solid-state structures. Their energy frameworks visualize the obvious difference between their energetic structures: the lattice of DMFc–C 2 I 2 is built upon the chains stabilized by I···(η 5 -C 5 Me 5) halogen bonds; at the same time, [DMFc]+Br 3 − consists of electrostatically assembled layers associated by Br···π(Cp*) XBs interactions. [ABSTRACT FROM AUTHOR]

The title compound has been synthesized, characterized by 1H NMR, 13CNMR, Distortionless Enhancement by Polarization Transfer (DEPT 135 NMR), HR mass spectral analysis, and the structure was confirmed by single crystal Xray diffraction studies, crystallizes in the triclinic crystal system in P-1 space group with unit cell parameters a = 4.7737(2) Å, b =8.8996(3) Å, c = 10.2405(3) Å, a =88.998(2)°, ß =88.137(2)° = 76.316(2)°. The structure has been solved by direct methods and refined by full matrix least squares procedures to a final R value of 0.048 for 1468 observed reflections. The significant difference in the bond lengths is attributed to the partial contribution from the O-_C=O+_C resonance structure of the O1-C7-O2-C8 group. The crystal packing shows the absence of inter-molecular hydrogen bonding. The crystal packing was analyzed using Hirshfeld surfaces method using 2D fingerprint plots and electrostatic potential surfaces. Energy framework calculations were used to analyze and visualize the three dimensional network of the crystal packing. The dispersion energy framework is dominant over the entire energy framework. Molecular docking studies show that the compounds exhibits anti-tumor activity. [ABSTRACT FROM AUTHOR]

A series of related acetylacetonate–carbonyl–rhodium compounds substituted by functionalized phosphines has been prepared in good to excellent yields by the reaction of [Rh(acac)(CO)2] (acac is acetylacetonate) with the corresponding allyl‐, cyanomethyl‐ or cyanoethyl‐substituted phosphines. All compounds were fully characterized by 31P, 1H, 13C NMR and IR spectroscopy. The X‐ray structures of (acetylacetonato‐κ2O,O′)(tert‐butylphosphanedicarbonitrile‐κP)carbonylrhodium(I), [Rh(C5H7O2)(CO)(C8H13N2)] or [Rh(acac)(CO)(tBuP(CH2CN)2}] (2b), (acetylacetonato‐κ2O,O′)carbonyl[3‐(diphenylphosphanyl)propanenitrile‐κP]rhodium(I), [Rh(C5H7O2)(C15H14N)(CO)] or [Rh(acac)(CO){Ph2P(CH2CH2CN)}] (2h), and (acetylacetonato‐κ2O,O′)carbonyl[3‐(di‐tert‐butylphosphanyl)propanenitrile‐κP]rhodium(I), [Rh(C5H7O2)(C11H22N)(CO)] or [Rh(acac)(CO){tBu2P(CH2CH2CN)}] (2i), showed a square‐planar geometry around the Rh atom with a significant trans influence over the acetylacetonate moiety, evidenced by long Rh—O bond lengths as expected for poor π‐acceptor phosphines. The Rh—P distances displayed an inverse linear dependence with the coupling constants JP‐Rh and the IR ν(C[triple‐bond]O) bands, which accounts for the Rh—P electronic bonding feature (poor π‐acceptors) of these complexes. A combined study from density functional theory (DFT) calculations and an evaluation of the intramolecular H...Rh contacts from X‐ray diffraction data allowed a comparison of the conformational preferences of these complexes in the solid state versus the isolated compounds in the gas phase. For 2b, 2h and 2i, an energy‐framework study evidenced that the crystal structures are mainly governed by dispersive energy. In fact, strong pairwise molecular dispersive interactions are responsible for the columnar arrangement observed in these complexes. A Hirshfeld surface analysis employing three‐dimensional molecular surface contours and two‐dimensional fingerprint plots indicated that the structures are stabilized by H...H, C...H, H...O, H...N and H...Rh intermolecular interactions. [ABSTRACT FROM AUTHOR]

Iodination of Ph2Te2Se by molecular iodine is directed towards the Te atom and yields {diiodo[(phenyltellanyl)selanyl]‐λ4‐tellanyl}benzene, PhTeSeTeI2Ph or C12H10I2SeTe2. The molecule can be considered as a chimera of PhTeSeR, PhTeSeTePh and R′TeI2Ph fragments. The crystal structure features a complex interplay of the supramolecular synthons Te...π(Ph), Se...Te and I...Te, combining molecules into a three‐dimensional framework. Their combination affords long‐range supramolecular synthons which are fused in a way resembling the mythological chimera and could be defined as chimeric supramolecular synthons. The energies of the intermolecular interactions have also been calculated and analyzed. [ABSTRACT FROM AUTHOR]

The crystal structures of the antimicrobial drug tinidazole [TNZ; systematic name: 1‐(2‐ethylsulfonylethyl)‐2‐methyl‐5‐nitroimidazole, C8H13N3O4S] and the 1:1 cocrystal of TNZ with the naturally occurring compound vanillic acid (VA; systematic name: 4‐hydroxy‐3‐methoxybenzoic acid, C8H8O4), namely, the TNZ–VA cocrystal, were determined by single‐crystal X‐ray analysis at 100 K. The supramolecular structure of the TNZ–VA cocrystal is composed of a carboxylic acid dimer and an O—H...N(heterocycle) synthon in the form of layers made up of O—H...N and O—H...O hydrogen bonds. The layers are joined via C—H...O hydrogen bonds, π–π stacking and C—H...π interactions. The energy framework analysis, together with interaction energy calculations using the DLPNO‐CCSD(T) method, indicates that the TNZ–VA cocrystal inherits strong interactions from the TNZ and VA crystals, which accounts for the enhanced thermal stability and reduced dissolution rate. To the best of our knowledge, this is the first example of a cocrystal containing TNZ. [ABSTRACT FROM AUTHOR]

Recently, fluorenylmethoxycarbonyl (Fmoc) amino acids (e.g. Fmoc–tyrosine or Fmoc–phenylalanine) have attracted growing interest in biomedical research and industry, with special emphasis directed towards the design and development of novel effective hydrogelators, biomaterials or therapeutics. With this in mind, a systematic knowledge of the structural and supramolecular features in recognition of those properties is essential. This work is the first comprehensive summary of noncovalent interactions combined with a library of supramolecular synthon patterns in all crystal structures of amino acids with the Fmoc moiety reported so far. Moreover, a new Fmoc‐protected amino acid, namely, 2‐{[(9H‐fluoren‐9‐ylmethoxy)carbonyl](methyl)amino}‐3‐{4‐[(2‐hydroxypropan‐2‐yl)oxy]phenyl}propanoic acid or N‐fluorenylmethoxycarbonyl‐O‐tert‐butyl‐N‐methyltyrosine, Fmoc‐N‐Me‐Tyr(t‐Bu)‐OH, C29H31NO5, was successfully synthesized and the structure of its unsolvated form was determined by single‐crystal X‐ray diffraction. The structural, conformational and energy landscape was investigated in detail by combined experimental and in silico approaches, and further compared to N‐Fmoc‐phenylalanine [Draper et al. (2015). CrystEngComm, 42, 8047–8057]. Geometries were optimized by the density functional theory (DFT) method either in vacuo or in solutio. The polarizable conductor calculation model was exploited for the evaluation of the hydration effect. Hirshfeld surface analysis revealed that H...H, C...H/H...C and O...H/H...O interactions constitute the major contributions to the total Hirshfeld surface area in all the investigated systems. The molecular electrostatic potentials mapped over the surfaces identified the electrostatic complementarities in the crystal packing. The prediction of weak hydrogen‐bonded patterns via Full Interaction Maps was computed. Supramolecular motifs formed via C—H...O, C—H...π, (fluorenyl)C—H...Cl(I), C—Br...π(fluorenyl) and C—I...π(fluorenyl) interactions are observed. Basic synthons, in combination with the Long‐Range Synthon Aufbau Modules, further supported by energy‐framework calculations, are discussed. Furthermore, the relevance of Fmoc‐based supramolecular hydrogen‐bonding patterns in biocomplexes are emphasized, for the first time. [ABSTRACT FROM AUTHOR]

While the concept of microgrids and renewable energy systems is not entirely new, these integrated technologies have become a special topic of interest for researchers, utility providers and governments. Many challenges must be overcome to achieve better integration of renewable sources into the energy framework. This study presents some viable possibilities for the utilisation of a hybridised microgrid system. The hybridisation is achieved by an efficient design approach for the enhancement of both load and system reliability indices through the intelligent placement and sizing of hybrid distributed generation (DG) systems. Real‐time models of solar photovoltaics, wind turbines, batteries and thermal DGs are presented and implemented. Also, network component failures are stochastically modelled via Monte Carlo simulations, and a general tie‐set algorithm using an adapted breadth‐first search is proposed. Moreover, mixed‐integer multi‐objective particle swarm optimisation is employed, giving a four‐dimensional Pareto solution that is attained by optimising four reliability‐related objectives, namely system average interruption frequency index, System Average Interruption Duration Index (SAIDI), Energy Not Supplied (ENS) and total cost. [ABSTRACT FROM AUTHOR]

The present study examines a series of flavanone and chalcone derivatives substituted with electron‐withdrawing groups (Cl or Br) and electron‐donating groups (OH, CH3 and OCH3), namely, 7‐methoxy‐2‐phenyl‐3,4‐dihydro‐2H‐1‐benzopyran‐4‐one, C16H14O3, 2‐(4‐methoxyphenyl)‐3,4‐dihydro‐2H‐1‐benzopyran‐4‐one, C16H14O3, 2‐(4‐methoxyphenyl)‐6‐methyl‐3,4‐dihydro‐2H‐1‐benzopyran‐4‐one, C17H16O3, 2‐(4‐chlorophenyl)‐3,4‐dihydro‐2H‐1‐benzopyran‐4‐one, C15H11ClO2, 8‐bromo‐6‐methyl‐2‐phenyl‐3,4‐dihydro‐2H‐1‐benzopyran‐4‐one, C16H13BrO2, (2E)‐1‐(2‐hydroxyphenyl)‐3‐(4‐methoxyphenyl)prop‐2‐en‐1‐one, C16H14O3, and (2E)‐1‐(2‐hydroxyphenyl)‐3‐(4‐hydroxyphenyl)prop‐2‐en‐1‐one, C15H12O3. It compares the two groups of derivatives with regard to their intermolecular interactions in the crystal lattice and lattice energy calculations, together with energy framework visualization and global reactivity descriptors (chemical hardness, chemical potential and electrophilicity index). It also discusses the relationships between different noncovalent interactions derived from Hirshfeld surface analysis, crystal lattice energy and global reactivity descriptors of the compounds. [ABSTRACT FROM AUTHOR]