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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...

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Autores principales: Sattar, Nazia, Siddiqui, Hamid Latif, Hussain, Tanvir, Aslam, Sana, Parvez, Masood
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
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.
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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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