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

The mol­ecule in the title compound, C(15)H(12)N(4)O(2), 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....

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Autores principales: Zukerman-Schpector, Julio, Dallasta Pedroso, Sofia, Sousa Madureira, Lucas, Weber Paixão, Márcio, Ali, Akbar, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5683498/
https://www.ncbi.nlm.nih.gov/pubmed/29152358
http://dx.doi.org/10.1107/S2056989017014748
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author Zukerman-Schpector, Julio
Dallasta Pedroso, Sofia
Sousa Madureira, Lucas
Weber Paixão, Márcio
Ali, Akbar
Tiekink, Edward R. T.
author_facet Zukerman-Schpector, Julio
Dallasta Pedroso, Sofia
Sousa Madureira, Lucas
Weber Paixão, Márcio
Ali, Akbar
Tiekink, Edward R. T.
author_sort Zukerman-Schpector, Julio
collection PubMed
description The mol­ecule in the title compound, C(15)H(12)N(4)O(2), 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.
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spelling pubmed-56834982017-11-17 4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis Zukerman-Schpector, Julio Dallasta Pedroso, Sofia Sousa Madureira, Lucas Weber Paixão, Márcio Ali, Akbar Tiekink, Edward R. T. Acta Crystallogr E Crystallogr Commun Research Communications The mol­ecule in the title compound, C(15)H(12)N(4)O(2), 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. International Union of Crystallography 2017-10-20 /pmc/articles/PMC5683498/ /pubmed/29152358 http://dx.doi.org/10.1107/S2056989017014748 Text en © Zukerman-Schpector et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Zukerman-Schpector, Julio
Dallasta Pedroso, Sofia
Sousa Madureira, Lucas
Weber Paixão, Márcio
Ali, Akbar
Tiekink, Edward R. T.
4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis
title 4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis
title_full 4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis
title_fullStr 4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis
title_full_unstemmed 4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis
title_short 4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis
title_sort 4-benzyl-1-(4-nitro­phen­yl)-1h-1,2,3-triazole: crystal structure and hirshfeld analysis
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5683498/
https://www.ncbi.nlm.nih.gov/pubmed/29152358
http://dx.doi.org/10.1107/S2056989017014748
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