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4-Benzyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis.

ABSTRACT: The mol-ecule in the title compound, C₁₅H₁₂N₄O₂, has a twisted L-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C-C-N-O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methyl-ene-C-H⋯O(nitro), methyl-ene-C-H⋯π(phen-yl), phenyl-C-H⋯π(triazol-yl) and nitro-O⋯π(nitro-benzene) inter-actions, along with weak π(triazol-yl)-π(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) Å]. The importance of the specified inter-molecular contacts has been verified by an analysis of the calculated Hirshfeld surface.

SUBMITTER: Zukerman-Schpector J

PROVIDER: S-EPMC5683498 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature

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4-Benzyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis.

Zukerman-Schpector Julio J Dallasta Pedroso Sofia S Sousa Madureira Lucas L Weber Paixão Márcio M Ali Akbar A Tiekink Edward R T ERT

Acta crystallographica. Section E, Crystallographic communications 20171020 Pt 11

The mol-ecule in the title compound, C15H12N4O2, has a twisted L-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C-C-N-O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methyl-ene-C-H⋯O(nitro), methyl-ene-C-H⋯π(phen-yl), phenyl-C-H⋯π(triazol-yl) and nit ...[more]

PMID: 29152358

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