Acta Crystallographica Section E: Crystallographic Communications最新文献

The title compound, C₁₅H₁₃NO₄, is an analog of a well-known cytotoxic mol-ecule, canthardin. The compound possesses a 3/5/5/5 contiguous stereo-defined ring network, which features cyclic furan, oxirane and cyclic carboxamide moieties. The flexibility of the N-benzyl unit allows for supra-molecular chiral (but racemic) packing in the extended crystal structure. The inter-molecular inter-actions in the crystal are dominated by H⋯H and O⋯H van der Waals inter-actions, as shown by Hirshfeld analysis.

The asymmetric unit of the title compound, (3,5-bis-{[(4,6-di-methyl-pyridin-2-yl)amino]-meth-yl}-2,4,6-tri-ethyl-phen-yl)methanol sesquihydrate, C₂₉H₄₀N₄O·1.5H₂O, 1·1.5H₂O, contains two crystallographically independent mol-ecules (I and II) and three water mol-ecules [(1)₂(H₂O)₃]. These components are connected by O-H⋯O and N-H⋯O hydrogen bonds to form a 2:3 complex. Within this structural unit, the three water mol-ecules and one of the hy-droxy-methyl O atoms create a strongly distorted eight-membered R ₄ ³(8) supra-molecular synthon. In addition, the three water mol-ecules form a structure unit that can be defined as a D3 water cluster. In the crystal, neighbouring 2:3 complexes are linked by N-H⋯O and O-H⋯N hydrogen bonds into infinite strand-like aggregates extending along the a-axis direction. The pattern of non-covalent inter-molecular bonding is completed by numerous C-H⋯π arene inter-actions. The crystal contains highly disordered solvent mol-ecules that could not be refined to an acceptable level. Their contribution to the diffraction intensities was therefore removed using the BYPASS routine in OLEX2, and these solvent mol-ecules were excluded from the reported mol-ecular weight and crystal density.

The ligand in the title complex, [ZnCl₂(C₁₅H₁₅N₃O)], was obtained by a condensation reaction between p-tolyl hydrazide and 2-acetyl-pyridine. The ligand mol-ecule bonds to the metal ion in a tridentate manner via its imino nitro-gen atom, its carbonyl oxygen atom, and the nitro-gen atom of the pyridine ring. The geometry of the coordination polyhedron around the zinc ion is inter-mediate between a trigonal bipyramid and a square pyramid, but closer to the latter. In the extended structure, pairwise N-H⋯Cl hydrogen bonds generate inversion dimers and very weak C-H⋯Cl inter-actions link the dimers into sheets.

The structure of the title compound, C₇H₅BrO₃·C₃H₇NO, at 173 K has triclinic (P1) symmetry with Z = 4. The asymmetric unit comprises two mol-ecules of 5-bromo-salicylic acid and two mol-ecules of N,N-di-methyl-formamide (DMF). The crystal structure is dominated by strong O-H⋯O hydrogen bonds between the carb-oxy-lic acid group of the 5-bromo-salicylic acid molecules and the carbonyl oxygen atom of the DMF mol-ecules, with the solvent acting as a hydrogen-bond acceptor. This inter-action prevents the formation of the common carb-oxy-lic acid dimer observed in many benzoic acid derivatives. Additional C-H⋯O hydrogen bonds and Br⋯O non-covalent inter-actions between neighbouring mol-ecules contribute to the cohesion of the structure. Aromatic π-π stacking inter-actions between adjacent benzene rings further consolidate the crystal structure and generate a three-dimensional supra-molecular assembly. Hirshfeld surface analysis confirms that H⋯H, H⋯O/O⋯H and Br⋯H/H⋯Br contacts make the largest contributions to the crystal packing. The inclusion of DMF therefore plays a significant role in directing the inter-molecular inter-actions and overall supra-molecular packing of the crystal structure.

In the title zinc(II) complex, [Zn(C₂H₃O₂)₂(C₇H₅FN₂S)₂], the Zn^II atom adopts a tetra-hedral coordination geometry (τ₄ = 0.96), defined by two nitro-gen atoms from two neutral 2-amino-6-fluoro-1,3-benzo-thia-zole ligands and two oxygen atoms from two monodentately coordinated acetate anions. The crystal packing is governed by classical N-H⋯O hydrogen bonds, which generate one-dimensional chains extending along the [011] direction. These chains are further reinforced by bifurcated N-H⋯(O,F) hydrogen bonds together with C-H⋯π, O⋯π, and offset π-π inter-actions, resulting in a robust three-dimensional supra-molecular framework. Hirshfeld surface analysis reveals that H⋯H (31.5%), C⋯H/H⋯C (16.3%), O⋯H/H⋯O (13.0%), F⋯H/H⋯F (12.9%), and S⋯H/H⋯S (10.2%) contacts make the largest contributions to the crystal packing, while a void analysis confirms the efficient packing of the mol-ecules within the crystal.

In the title compound, C₂₄H₂₄O₂Si, the six-membered silacyclic ring adopts a twisted boat conformation and the naphthyl substituent is nearly orthogonal to the plane of the benzo[c]siline fused framework. The terminal ethyl ester fragment displays two-site static disorder. In the extended structure, weak C-H⋯O hydrogen bonds link adjacent mol-ecules into infinite zigzag ribbons propagating parallel to the [010] direction.

In the title compound, C₂₁H₂₄N₂OS, are reported. The imidazolone ring is essentially planar, and the coordination geometry about the N-substituted nitro-gen atom is also nearly planar, consistent with partial π-delocalization involving its lone pair. The two phenyl rings are markedly inclined to the imidazolone plane, with dihedral angles of 74.98 (9) and 59.67 (8)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions contribute to the three-dimensional packing arrangement. Hirshfeld surface analysis shows that H⋯H contacts dominate the inter-molecular inter-actions, accounting for 68.5% of the surface, followed by C⋯H/H⋯C (19.1%) and O⋯H/H⋯O (6.1%) contacts. A comparison with related structures in the Cambridge Structural Database indicates that the geometric parameters of the heterocyclic core are consistent with those of closely related derivatives.

The title thio-phene-chalcone derivative, C₂₂H₁₇ClN₂O₂S₂, contains a planar oxa-diazole, a thio-phene and two phenyl rings. The dihedral angle between the oxa-diazole and thio-phene rings is 27.45 (10)°, and they are oriented with respect to the chloro-phenyl and methyl-phenyl rings at 22.61 (10), 67.07 (8) and 49.16 (10), 87.22 (8)°, respectively, while the phenyl rings are oriented at 51.78 (9)°. In the crystal, π-π stacking inter-actions and C-H⋯π(ring) inter-actions help to consolidate the packing. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H⋯H (31.6%), H⋯C/C⋯H (20.0%), H⋯S/S⋯H (14.2%) and H⋯O/O⋯H (9.5%) inter-actions.

The title compound [systematic name: 3-(2,2-di-methyl-propano-yl)-1-(2-methyl-phen-yl)thio-urea], C₁₃H₁₈N₂OS, consists of methyl-phenyl and pivaloyl moieties attached to the N atoms of thio-urea. The latter is twisted by 78.08 (10)° with respect to the phenyl ring. An intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif consolidates the mol-ecular conformation. In the crystal, C-H⋯S hydrogen bonds link two mol-ecules, enclosing R ² ₂(14) ring motifs, into centrosymmetric dimers. Furthermore, π-π stacking and C-H⋯π(ring) inter-actions are present. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H⋯H (62.4%), H⋯S/S⋯H (13.6%) and H⋯C/C⋯H (12.9%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 91.57 ų and 13.35%, showing that there is no large cavity in the crystal packing. A C-H⋯S hydrogen-bonding energy of -5.4 kJ mol^-1 was calculated. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the packing is dominated by dispersion energy contributions.