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Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate

The title salt, C(5)H(11)N(2)S(+)·C(7)H(4)ClO(2) (−), comprises a 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium cation in which the five-membered ring adopts an envelope conformation with the methyl­ene C adjacent to the S atom being the flap, and a planar 3-chloro­benzoate anion (r.m.s. deviation...

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Autores principales: Hizam, Sara Maira M., Yamin, Bohari M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4459344/
https://www.ncbi.nlm.nih.gov/pubmed/26090175
http://dx.doi.org/10.1107/S2056989015008385
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author Hizam, Sara Maira M.
Yamin, Bohari M.
author_facet Hizam, Sara Maira M.
Yamin, Bohari M.
author_sort Hizam, Sara Maira M.
collection PubMed
description The title salt, C(5)H(11)N(2)S(+)·C(7)H(4)ClO(2) (−), comprises a 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium cation in which the five-membered ring adopts an envelope conformation with the methyl­ene C adjacent to the S atom being the flap, and a planar 3-chloro­benzoate anion (r.m.s. deviation for the 10 non-H atoms = 0.021 Å). The most prominent feature of the crystal packing are N—H⋯O hydrogen bonds whereby the two amine H atoms bridge two carboxyl­ate O atoms resulting in the formation of a centrosymmetric 12-membered {⋯HNH⋯OCO}(2) synthon involving two cations and two anions. These aggregates are linked by C—H⋯O inter­actions to form a supra­molecular chain along the a-axis direction.
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spelling pubmed-44593442015-06-18 Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate Hizam, Sara Maira M. Yamin, Bohari M. Acta Crystallogr E Crystallogr Commun Data Reports The title salt, C(5)H(11)N(2)S(+)·C(7)H(4)ClO(2) (−), comprises a 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium cation in which the five-membered ring adopts an envelope conformation with the methyl­ene C adjacent to the S atom being the flap, and a planar 3-chloro­benzoate anion (r.m.s. deviation for the 10 non-H atoms = 0.021 Å). The most prominent feature of the crystal packing are N—H⋯O hydrogen bonds whereby the two amine H atoms bridge two carboxyl­ate O atoms resulting in the formation of a centrosymmetric 12-membered {⋯HNH⋯OCO}(2) synthon involving two cations and two anions. These aggregates are linked by C—H⋯O inter­actions to form a supra­molecular chain along the a-axis direction. International Union of Crystallography 2015-05-07 /pmc/articles/PMC4459344/ /pubmed/26090175 http://dx.doi.org/10.1107/S2056989015008385 Text en © Hizam and Yamin 2015 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 Data Reports
Hizam, Sara Maira M.
Yamin, Bohari M.
Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate
title Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate
title_full Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate
title_fullStr Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate
title_full_unstemmed Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate
title_short Crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate
title_sort crystal structure of 2-amino-3-ethyl-4,5-di­hydro-1,3-thia­zol-3-ium 3-chloro­benzo­ate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4459344/
https://www.ncbi.nlm.nih.gov/pubmed/26090175
http://dx.doi.org/10.1107/S2056989015008385
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