Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate

The title salt, C(13)H(22)NO(3) (+)·C(7)H(5)O(2) (−), comprises one salbutamol cation {sys­tematic name: 4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol} and a benzoate anion. The cation shows disorder of the hy­droxy group [occupancy ratio 0.738 (3):0.262 (3)] at the ste...

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Detalles Bibliográficos
Autores principales: Liu, Wenju, Chen, Qiliang, Yu, Linda
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5588574/
https://www.ncbi.nlm.nih.gov/pubmed/28932468
http://dx.doi.org/10.1107/S2056989017011513
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author Liu, Wenju
Chen, Qiliang
Yu, Linda
author_facet Liu, Wenju
Chen, Qiliang
Yu, Linda
author_sort Liu, Wenju
collection PubMed
description The title salt, C(13)H(22)NO(3) (+)·C(7)H(5)O(2) (−), comprises one salbutamol cation {sys­tematic name: 4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol} and a benzoate anion. The cation shows disorder of the hy­droxy group [occupancy ratio 0.738 (3):0.262 (3)] at the stereogenic C atom. The non-planar benzoate anion [the dihedral angle between the benzene ring and the carboxyl group is 11.30 (8)°] is linked to the salbutamol cation by a medium-strength O—H⋯O hydrogen bond. Other inter­molecular O—H⋯O and N—H⋯O hydrogen bonds of weaker nature give rise to [001] chains.
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spelling pubmed-55885742017-09-20 Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate Liu, Wenju Chen, Qiliang Yu, Linda Acta Crystallogr E Crystallogr Commun Research Communications The title salt, C(13)H(22)NO(3) (+)·C(7)H(5)O(2) (−), comprises one salbutamol cation {sys­tematic name: 4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol} and a benzoate anion. The cation shows disorder of the hy­droxy group [occupancy ratio 0.738 (3):0.262 (3)] at the stereogenic C atom. The non-planar benzoate anion [the dihedral angle between the benzene ring and the carboxyl group is 11.30 (8)°] is linked to the salbutamol cation by a medium-strength O—H⋯O hydrogen bond. Other inter­molecular O—H⋯O and N—H⋯O hydrogen bonds of weaker nature give rise to [001] chains. International Union of Crystallography 2017-08-11 /pmc/articles/PMC5588574/ /pubmed/28932468 http://dx.doi.org/10.1107/S2056989017011513 Text en © Liu et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Liu, Wenju
Chen, Qiliang
Yu, Linda
Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
title Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
title_full Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
title_fullStr Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
title_full_unstemmed Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
title_short Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
title_sort crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5588574/
https://www.ncbi.nlm.nih.gov/pubmed/28932468
http://dx.doi.org/10.1107/S2056989017011513
work_keys_str_mv AT liuwenju crystalstructureofrac42tertbutylazaniumyl1hydroxyethyl2hydroxymethylphenolbenzoate
AT chenqiliang crystalstructureofrac42tertbutylazaniumyl1hydroxyethyl2hydroxymethylphenolbenzoate
AT yulinda crystalstructureofrac42tertbutylazaniumyl1hydroxyethyl2hydroxymethylphenolbenzoate

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