Crystal structure of 4-[benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4]triazole-5-one

Abstract

The crystal structure of the title compound C14H12N4OS was determined by the X-ray diffraction method. The compound crystallizes in the triclinic space group with Z = 2. The molecule is not planar: the dihedral angle between the triazole and thiophene rings is 73.98(2)A degrees, and that between the triazole and benzene rings is 4.05(2)A degrees. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely oriented. The major component refined to a site-occupancy factor of 0.573(3). An intramolecular C-H...O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of N-H...O interactions (to the same O atom as acceptor), forming inversion dimers. The crystal packing is also stabilized by pi-pi interactions [centroid-centroid distance is 3.978 ].