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2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid
In the title molecule, C(13)H(13)N(3)O(4)S, the heterocyclic thiazine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379518/ https://www.ncbi.nlm.nih.gov/pubmed/22719716 http://dx.doi.org/10.1107/S1600536812023677 |
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author | Aslam, Sana Siddiqui, Hamid Latif Ahmad, Matloob Zia-ur-Rehman, Muhammad Parvez, Masood |
author_facet | Aslam, Sana Siddiqui, Hamid Latif Ahmad, Matloob Zia-ur-Rehman, Muhammad Parvez, Masood |
author_sort | Aslam, Sana |
collection | PubMed |
description | In the title molecule, C(13)H(13)N(3)O(4)S, the heterocyclic thiazine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O—H⋯N and C—H⋯O hydrogen bonds, resulting in fused eight- and seven-membered rings with R (2) (2)(8) and R (2) (2)(7) graph-set motifs, respectively. |
format | Online Article Text |
id | pubmed-3379518 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33795182012-06-20 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid Aslam, Sana Siddiqui, Hamid Latif Ahmad, Matloob Zia-ur-Rehman, Muhammad Parvez, Masood Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title molecule, C(13)H(13)N(3)O(4)S, the heterocyclic thiazine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O—H⋯N and C—H⋯O hydrogen bonds, resulting in fused eight- and seven-membered rings with R (2) (2)(8) and R (2) (2)(7) graph-set motifs, respectively. International Union of Crystallography 2012-05-31 /pmc/articles/PMC3379518/ /pubmed/22719716 http://dx.doi.org/10.1107/S1600536812023677 Text en © Aslam 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 Aslam, Sana Siddiqui, Hamid Latif Ahmad, Matloob Zia-ur-Rehman, Muhammad Parvez, Masood 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid |
title | 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid |
title_full | 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid |
title_fullStr | 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid |
title_full_unstemmed | 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid |
title_short | 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid |
title_sort | 2-(3,4-dimethyl-5,5-dioxo-2h,4h-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379518/ https://www.ncbi.nlm.nih.gov/pubmed/22719716 http://dx.doi.org/10.1107/S1600536812023677 |
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