Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole

The asymmetric unit of the title compound, C(14)H(11)N(3)O(3), consists of two independent mol­ecules having very similar conformations in which the indazole moieties are planar. The independent mol­ecules are distinguished by small differences in the rotational orientations of the nitro groups. In...

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Detalles Bibliográficos
Autores principales: Ben-Yahia, Ali, El Bakri, Youness, Lai, Chin-Hung, Essassi, El Mokhtar, Mague, Joel T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6281119/
https://www.ncbi.nlm.nih.gov/pubmed/30574388
http://dx.doi.org/10.1107/S205698901801647X
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author Ben-Yahia, Ali
El Bakri, Youness
Lai, Chin-Hung
Essassi, El Mokhtar
Mague, Joel T.
author_facet Ben-Yahia, Ali
El Bakri, Youness
Lai, Chin-Hung
Essassi, El Mokhtar
Mague, Joel T.
author_sort Ben-Yahia, Ali
collection PubMed
description The asymmetric unit of the title compound, C(14)H(11)N(3)O(3), consists of two independent mol­ecules having very similar conformations in which the indazole moieties are planar. The independent mol­ecules are distinguished by small differences in the rotational orientations of the nitro groups. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds form zigzag chains along the b-axis direction. Additional C—H⋯O hydrogen bonds link the chains into layers parallel to (10[Image: see text]). These are connected by slipped π-stacking and C—H⋯π(ring) inter­actions.
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spelling pubmed-62811192018-12-20 Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole Ben-Yahia, Ali El Bakri, Youness Lai, Chin-Hung Essassi, El Mokhtar Mague, Joel T. Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(14)H(11)N(3)O(3), consists of two independent mol­ecules having very similar conformations in which the indazole moieties are planar. The independent mol­ecules are distinguished by small differences in the rotational orientations of the nitro groups. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds form zigzag chains along the b-axis direction. Additional C—H⋯O hydrogen bonds link the chains into layers parallel to (10[Image: see text]). These are connected by slipped π-stacking and C—H⋯π(ring) inter­actions. International Union of Crystallography 2018-11-22 /pmc/articles/PMC6281119/ /pubmed/30574388 http://dx.doi.org/10.1107/S205698901801647X Text en © Ben-Yahia et al. 2018 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
Ben-Yahia, Ali
El Bakri, Youness
Lai, Chin-Hung
Essassi, El Mokhtar
Mague, Joel T.
Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole
title Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole
title_full Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole
title_fullStr Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole
title_full_unstemmed Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole
title_short Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1H-indazole
title_sort crystal structure, dft calculations and hirshfeld surface analysis of 3-(4-methyl­phen­yl)-6-nitro-1h-indazole
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6281119/
https://www.ncbi.nlm.nih.gov/pubmed/30574388
http://dx.doi.org/10.1107/S205698901801647X
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