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

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 73; no. Pt 11; pp. 1716 - 1720
• Main Authors: Zukerman-Schpector, Julio, Dallasta Pedroso, Sofia, Sousa Madureira, Lucas, Weber Paixão, Márcio, Ali, Akbar, Tiekink, Edward R T
• Format: Journal Article
• Language: English
• Published: England 01-11-2017
• Subjects: crystal structure; 1,2,3-triazole; Hirshfeld surface analysis
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989017014748

The mol-ecule in the title compound, C
H
N
O
, has a twisted
-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.