3.8 Article

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

Publisher

INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2056989017014748

Keywords

crystal structure; 1,2,3-triazole; Hirshfeld surface analysis

Funding

  1. Brazilian agency National Council for Scientific and Technological Development, CNPq [305626/2013-2, 13/02311-3]
  2. CNPQ-TWAS

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The molecule 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)degrees. The nitro group is co-planar with the benzene ring to which it is connected [C-C-N-O torsion angle = 0.4 (3)degrees]. The threedimensional packing is stabilized by a combination of methylene-C-H center dot center dot center dot O(nitro), methylene-C-H center dot center dot center dot pi(phenyl), phenyl-C-H center dot center dot center dot pi(triazolyl) and nitro-O center dot center dot center dot pi(nitrobenzene) interactions, along with weak pi(triazolyl)-pi(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) angstrom]. The importance of the specified intermolecular contacts has been verified by an analysis of the calculated Hirshfeld surface.

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