Methyl 3-[(1-benzyl-4-phenyl-1H -1,2,3-triazol-5-yl)formamido]-propano-ate: crystal structure, Hirshfeld surface analysis and computational chemistry

Acta Crystallographica. Section E, Crystallographic Communications
Ignez CaracelliEdward R T Tiekink

Abstract

The title compound, C20H20N4O3, is constructed about a tri-substituted 1,2,3-triazole ring, with the substituent at one C atom flanked by the C and N atoms being a substituted amide group, and with the adjacent C and N atoms bearing phenyl and benzyl groups, respectively; the dihedral angle between the pendant phenyl rings is 81.17 (12)°, indicative of an almost orthogonal disposition. In the crystal, pairwise amide-N-H⋯O(carbon-yl) hydrogen bonds lead to a centrosymmetric dimer incorporating methyl-ene-C-H⋯π(benzene) inter-actions. The dimers are linked into a supra-molecular layer in the ab plane via methyl-ene-C-H⋯N(azo) and benzene-C-H⋯O(amide) inter-actions; the layers stack along the c-axis direction without directional inter-actions between them. The above-mentioned inter-molecular contacts are apparent in the analysis of the calculated Hirshfeld surface, which also provides evidence for short inter-layer H⋯C contacts with a significant dispersion energy contribution.

References

Nov 10, 2004·Acta Crystallographica. Section B, Structural Science·Joshua J McKinnonAnthony S Mitchell
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Jul 6, 2017·Drug Discovery Today·Elisa BonandiDaniele Passarella
Jul 20, 2017·Faraday Discussions·Alison J EdwardsMark A Spackman
Mar 15, 2019·Acta Crystallographica. Section E, Crystallographic Communications·Sang Loon TanEdward R T Tiekink

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