Affiliations 

  • 1 Laboratório de Cristalografia, Esterodinâmica e, Modelagem Molecular, Departamento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil
  • 2 Departamento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil
  • 3 Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia
Acta Crystallogr E Crystallogr Commun, 2017 Nov 01;73(Pt 11):1716-1720.
PMID: 29152358 DOI: 10.1107/S2056989017014748

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.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.