An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
A chalcone was prepared by the reaction of terephthalaldehyde with 3-acetyl-2,5-dimethylthiophene. Treatment of this chalcone with thiosemicarbazide/phenyl hydrazine/guanidine hydrochloride/thiourea afforded the corresponding pyrazoline, pyrazole, and pyrimidine in good yields. All the new compounds have been characterized by IR, 1H-NMR, 13C-NMR, GC-MS and elemental analyses. The anti-bacterial activity of these compounds were first tested in vitro by the disk diffusion assay against two gram-positive and two gram-negative bacteria, and then the minimum inhibitory concentration (MIC) was determined with the reference of standard drug chloramphenicol. The results showed that the pyrazoline derivative is better at inhibiting growth of both types of bacteria (gram-positive and gram-negative) compared to chloramphenicol.
In the title compound, 2C(24)H(21)N(3)S·C(6)H(6), the two independent Schiff base mol-ecules (A and B) in the asymmetric unit differ in the orientation of the tetra-hydro-benzothio-phene ring system with respect to the carbazole ring system by 180° rotation about the C-C bond in the C-C=N-C linkage. The two mol-ecules also differ in the orientation of the ethyl groups [C-N-C-C torsion angle of 90.7 (3)° in mol-ecule A, and -79.4 (3)° in mol-ecule B]. In mol-ecule B, two methyl-ene C atoms of the cyclo-hexene ring are disordered over two sites with occupancies of 0.58 (1) and 0.42 (1). The cyclo-hexene rings in both mol-ecules adopt half-chair conformations. The dihedral angle between the thio-phene ring and the carbazole ring system is 8.07 (9)° in mol-ecule A [3.10 (9)° in mol-ecule B]. In the crystal structure, the independent mol-ecules are linked into dimers by inter-molecular C-H⋯N hydrogen bonds. In addition, C-H⋯π inter-actions are observed.
A novel approach to prediction of supramolecular motifs was applied to more than 6000 monomolecular structures containing 2-periodic H-bond patterns. It is shown that a number of topological descriptors allow one to rationalize supramolecular motifs, find the regularities in their structure, and store the information in a knowledge database. The knowledge database can then be used in an expert system to mimic the work of a human expert and to forecast the method of assembling molecules into supramolecular ensembles and into extended (periodic) architectures. The crystals of N-[(4-methylbenzene)sulfonyl]serine were synthesized, and the principles of the expert system were used to successfully predict the 2-periodic square-lattice H-bond pattern in this compound.
The title compound, (2E)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(2,5-dimethyl-3-thienyl)prop-2-en-1-one (3) was synthesized in high yield by aldol condensation of 3-acetyl-2,5-dimethylthiophene and 3,5-dimethyl-1-phenylpyrazole-4-carboxaldehyde in ethanolic NaOH at room temperature. Its structure was fully characterized by elemental analysis, IR, 1H NMR, 13C NMR and EI-MS spectral analysis.