Molecular and crystal structure of 3-benzyl-4-(4-carboxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

Abstract

The molecular structure of the title compound C16H13N3O3 was characterized by single crystal X-ray diffraction method. The compound crystallizes in the triclinic space group with Z = 4 in the unit cell. In the asymmetric unit of the title compound, there are two crystallographically independent molecules, designated A and B. In the crystal structure, the phenyl and benzoic acid ring systems are bridged by 1,2,4-triazole ring for both independent molecules. The ring systems are perfectly planar for both molecules but the whole molecule is not planar. The crystal structure is stabilized by N-Ha <-O and O-Ha <-O type classical intermolecular hydrogen bonds. In the crystal, N-Ha <-O and O-Ha <-O hydrogen bonds link the molecules into one-dimensional infinite chains along direction. The crystal packing is also stabilized by C-Ha <-pi interactions.