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

Research paper by H. Tanak

Indexed on: 26 Nov '14Published on: 26 Nov '14Published in: Crystallography Reports


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 \(P\bar 1\) 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-H⋯O and O-H⋯O type classical intermolecular hydrogen bonds. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link the molecules into one-dimensional infinite chains along \([41\bar 2]\) direction. The crystal packing is also stabilized by C-H⋯π interactions.