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

Acta Crystallographica Section E: Crystallographic Communications

Márcio Weber Paixão¹  Akbar Ali¹  Sofia Dallasta Pedroso²  Lucas Sousa Madureira²  Julio Zukerman-Schpector²  Edward R. T. Tiekink³ 

[1] Departamento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil;Laboratório de Cristalografia, Esterodinâmica e, Modelagem Molecular, Departamento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil;Research Centre for Crystalline Materials, School of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia;

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

DOI  :  10.1107/S2056989017014748

来源: DOAJ

【 摘 要 】

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)°. 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 methylene-C—H...O(nitro), methylene-C—H...π(phenyl), phenyl-C—H...π(triazolyl) and nitro-O...π(nitrobenzene) interactions, along with weak π(triazolyl)–π(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) Å]. The importance of the specified intermolecular contacts has been verified by an analysis of the calculated Hirshfeld surface.

【 授权许可】

Unknown