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3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile
There are two independent molecules in the asymmetric unit of the title compound, C(23)H(17)N(2)O(4)S, with significant differences in their conformations, e.g. the benzene rings of the benzothiazine and benzonitrile units are inclined at 28.19 (10) and 17.89 (7)° in the two molecules, with the c...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3254442/ https://www.ncbi.nlm.nih.gov/pubmed/22259590 http://dx.doi.org/10.1107/S1600536811052706 |
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author | Sattar, Nazia Siddiqui, Hamid Latif Hussain, Tanvir Aslam, Sana Parvez, Masood |
author_facet | Sattar, Nazia Siddiqui, Hamid Latif Hussain, Tanvir Aslam, Sana Parvez, Masood |
author_sort | Sattar, Nazia |
collection | PubMed |
description | There are two independent molecules in the asymmetric unit of the title compound, C(23)H(17)N(2)O(4)S, with significant differences in their conformations, e.g. the benzene rings of the benzothiazine and benzonitrile units are inclined at 28.19 (10) and 17.89 (7)° in the two molecules, with the centroids of the rings separated by 3.975 (2) and 3.637 (2) Å, respectively. Moreover, the N—C—C—C torsion angles involving the benzoyl group are 14.3 (5) and 8.2 (5)° in the two molecules, showing different degrees of rotation of this group. In both molecules, the heterocyclic thiazine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427 (6) and 0.365 (6) Å, respectively, in one molecule and by 0.356 (6) and 0.432 (6) Å, respectively, in the other, on opposite sides of the mean planes formed by the remaining ring atoms. The crystal structure is stabilized by intermolecular C—H⋯O hydrogen bonds and further consolidated by intramolecular O—H⋯O hydrogen bonds. |
format | Online Article Text |
id | pubmed-3254442 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-32544422012-01-18 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile Sattar, Nazia Siddiqui, Hamid Latif Hussain, Tanvir Aslam, Sana Parvez, Masood Acta Crystallogr Sect E Struct Rep Online Organic Papers There are two independent molecules in the asymmetric unit of the title compound, C(23)H(17)N(2)O(4)S, with significant differences in their conformations, e.g. the benzene rings of the benzothiazine and benzonitrile units are inclined at 28.19 (10) and 17.89 (7)° in the two molecules, with the centroids of the rings separated by 3.975 (2) and 3.637 (2) Å, respectively. Moreover, the N—C—C—C torsion angles involving the benzoyl group are 14.3 (5) and 8.2 (5)° in the two molecules, showing different degrees of rotation of this group. In both molecules, the heterocyclic thiazine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427 (6) and 0.365 (6) Å, respectively, in one molecule and by 0.356 (6) and 0.432 (6) Å, respectively, in the other, on opposite sides of the mean planes formed by the remaining ring atoms. The crystal structure is stabilized by intermolecular C—H⋯O hydrogen bonds and further consolidated by intramolecular O—H⋯O hydrogen bonds. International Union of Crystallography 2011-12-10 /pmc/articles/PMC3254442/ /pubmed/22259590 http://dx.doi.org/10.1107/S1600536811052706 Text en © Sattar et al. 2012 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Sattar, Nazia Siddiqui, Hamid Latif Hussain, Tanvir Aslam, Sana Parvez, Masood 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile |
title | 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile |
title_full | 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile |
title_fullStr | 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile |
title_full_unstemmed | 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile |
title_short | 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2H-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile |
title_sort | 3-[(3-benzoyl-4-hydroxy-1,1-dioxo-2h-1λ(6),2-benzothiazin-2-yl)methyl]benzonitrile |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3254442/ https://www.ncbi.nlm.nih.gov/pubmed/22259590 http://dx.doi.org/10.1107/S1600536811052706 |
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