2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid

In the title mol­ecule, C(12)H(12)N(2)O(4)S, the S atom of the thia­diazine ring deviates by 0.5104 (4) Å from the mean plane of the other five atoms [largest deviation = 0.0623 (15) Å] giving a slightly distorted sofa conformation. The carb­oxy H atom was refined as disordered over two sets of site...

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Autores principales: Bhatt, Nilay, Bhatt, Pralav, Govender, Thavendran, Kruger, Hendrik G., Maguire, Glenn E. M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470217/
https://www.ncbi.nlm.nih.gov/pubmed/23125661
http://dx.doi.org/10.1107/S1600536812037026
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author Bhatt, Nilay
Bhatt, Pralav
Govender, Thavendran
Kruger, Hendrik G.
Maguire, Glenn E. M.
author_facet Bhatt, Nilay
Bhatt, Pralav
Govender, Thavendran
Kruger, Hendrik G.
Maguire, Glenn E. M.
author_sort Bhatt, Nilay
collection PubMed
description In the title mol­ecule, C(12)H(12)N(2)O(4)S, the S atom of the thia­diazine ring deviates by 0.5104 (4) Å from the mean plane of the other five atoms [largest deviation = 0.0623 (15) Å] giving a slightly distorted sofa conformation. The carb­oxy H atom was refined as disordered over two sets of sites with refined occupancies of 0.58 (2) and 0.48 (2). This corresponds to rotational disorder of the C=O and O—H groups about the attached C—C bond. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds connect the mol­ecules into chains along [110].
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spelling pubmed-34702172012-11-02 2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid Bhatt, Nilay Bhatt, Pralav Govender, Thavendran Kruger, Hendrik G. Maguire, Glenn E. M. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title mol­ecule, C(12)H(12)N(2)O(4)S, the S atom of the thia­diazine ring deviates by 0.5104 (4) Å from the mean plane of the other five atoms [largest deviation = 0.0623 (15) Å] giving a slightly distorted sofa conformation. The carb­oxy H atom was refined as disordered over two sets of sites with refined occupancies of 0.58 (2) and 0.48 (2). This corresponds to rotational disorder of the C=O and O—H groups about the attached C—C bond. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds connect the mol­ecules into chains along [110]. International Union of Crystallography 2012-09-05 /pmc/articles/PMC3470217/ /pubmed/23125661 http://dx.doi.org/10.1107/S1600536812037026 Text en © Bhatt 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
Bhatt, Nilay
Bhatt, Pralav
Govender, Thavendran
Kruger, Hendrik G.
Maguire, Glenn E. M.
2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid
title 2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid
title_full 2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid
title_fullStr 2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid
title_full_unstemmed 2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid
title_short 2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia­diazin-4-yl)benzoic acid
title_sort 2-(3,5-dimethyl-1,1-dioxo-2h-1λ(6),2,6-thia­diazin-4-yl)benzoic acid
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470217/
https://www.ncbi.nlm.nih.gov/pubmed/23125661
http://dx.doi.org/10.1107/S1600536812037026
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