2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate

The title hydrated molecular salt, C(12)H(9)N(2)OS(+)·Br(−)·H(2)O, the aza-substituted six-membered ring is present as its keto tautomer instead of its aromatic tautomer. The dihedral angle between the fused ring system and the pyridinone ring in the cation is 6.91 (6)°. In the crystal, bifurcated N...

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Detalles Bibliográficos
Autores principales: Potgieter, Kim, Gerber, Thomas, Betz, Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151859/
https://www.ncbi.nlm.nih.gov/pubmed/21837094
http://dx.doi.org/10.1107/S1600536811022847
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author Potgieter, Kim
Gerber, Thomas
Betz, Richard
author_facet Potgieter, Kim
Gerber, Thomas
Betz, Richard
author_sort Potgieter, Kim
collection PubMed
description The title hydrated molecular salt, C(12)H(9)N(2)OS(+)·Br(−)·H(2)O, the aza-substituted six-membered ring is present as its keto tautomer instead of its aromatic tautomer. The dihedral angle between the fused ring system and the pyridinone ring in the cation is 6.91 (6)°. In the crystal, bifurcated N—H⋯(O,Br) and O—H⋯Br hydrogen bonds and S⋯O contacts [S⋯O = 3.0526 (10) Å] connect the components into a three-dimensional network. The closest centroid–centroid distance between two π-systems is 3.7420 (7) Å between two benzene rings.
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spelling pubmed-31518592011-08-11 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate Potgieter, Kim Gerber, Thomas Betz, Richard Acta Crystallogr Sect E Struct Rep Online Organic Papers The title hydrated molecular salt, C(12)H(9)N(2)OS(+)·Br(−)·H(2)O, the aza-substituted six-membered ring is present as its keto tautomer instead of its aromatic tautomer. The dihedral angle between the fused ring system and the pyridinone ring in the cation is 6.91 (6)°. In the crystal, bifurcated N—H⋯(O,Br) and O—H⋯Br hydrogen bonds and S⋯O contacts [S⋯O = 3.0526 (10) Å] connect the components into a three-dimensional network. The closest centroid–centroid distance between two π-systems is 3.7420 (7) Å between two benzene rings. International Union of Crystallography 2011-06-18 /pmc/articles/PMC3151859/ /pubmed/21837094 http://dx.doi.org/10.1107/S1600536811022847 Text en © Potgieter et al. 2011 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
Potgieter, Kim
Gerber, Thomas
Betz, Richard
2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate
title 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate
title_full 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate
title_fullStr 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate
title_full_unstemmed 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate
title_short 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate
title_sort 2-(1,2-dihydro-2-oxopyridin-3-yl)-1,3-benzothia­zol-3-ium bromide monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151859/
https://www.ncbi.nlm.nih.gov/pubmed/21837094
http://dx.doi.org/10.1107/S1600536811022847
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AT betzrichard 212dihydro2oxopyridin3yl13benzothiazol3iumbromidemonohydrate

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