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

Zukerman-Schpector, Julio and Dallasta Pedroso, Sofia and Sousa Madureira, Lucas and Weber Paixão, Márcio and Ali, Akbar and Tiekink, Edward R. T. * (2017) 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis. Acta Crystallographica Section E Crystallographic Communications, 73 (11). pp. 1716-1720. ISSN 2056-9890

Acta Cryst. (2017). E73, 1716.pdf - Published Version
Available under License Creative Commons Attribution Non-commercial No Derivatives.

Download (753kB) | Preview
Official URL: http://dx.doi.org/10.1107/S2056989017014748


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.

Item Type: Article
Additional Information: First, 2nd, 3rd authors are with Laborato´ rio de Cristalografia, Esterodinaˆmica e, Modelagem Molecular, Departamento de Quı´mica, Universidade Federal de Sa˜o Carlos; 4th & 5th authors are with Departamento de Quı´mica, Universidade Federal de Sa˜o Carlos; 6th author is with Research Centre for Crystalline Materials, School of Science and Technology, Sunway University
Uncontrolled Keywords: crystal structure; 1,2,3-triazole; Hirshfeld surface analysis
Subjects: Q Science > QD Chemistry
Divisions: Others > Non Sunway Academics
Sunway University > School of Engineering and Technology [formerly School of Science and Technology until 2020] > Research Centre for Crystalline Materials moved to SMLS wef 2021
Depositing User: Ms. Molly Chuah
Related URLs:
Date Deposited: 30 Oct 2017 03:28
Last Modified: 07 Oct 2020 09:34
URI: http://eprints.sunway.edu.my/id/eprint/632

Actions (login required)

View Item View Item