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
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Abstract
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 |
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| 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 |
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