TITLE

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

AUTHOR(S)
Tanak, H.
PUB. DATE
December 2014
SOURCE
Crystallography Reports;Dec2014, Vol. 59 Issue 7, p974
SOURCE TYPE
DOC. TYPE
Article
ABSTRACT
The molecular structure of the title compound CHNO 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-Hâ‹¯O and O-Hâ‹¯O type classical intermolecular hydrogen bonds. In the crystal, N-Hâ‹¯O and O-Hâ‹¯O hydrogen bonds link the molecules into one-dimensional infinite chains along $$[41\bar 2]$$ direction. The crystal packing is also stabilized by C-Hâ‹¯Ï€ interactions.
ACCESSION #
99639021

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