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2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate

The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (−)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro­benzoate anion, and three fractionally occupied [i.e. 0.414 (3), 0.627 (6) and 0.459 (5)] disordered water mol­ecules of solvation. The cation ha...

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Detalles Bibliográficos
Autores principales: de Souza, Marcus V. N., Wardell, James L., Wardell, Solange M. S. V., Ng, Seik Weng, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3247418/
https://www.ncbi.nlm.nih.gov/pubmed/22220036
http://dx.doi.org/10.1107/S160053681104270X
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author de Souza, Marcus V. N.
Wardell, James L.
Wardell, Solange M. S. V.
Ng, Seik Weng
Tiekink, Edward R. T.
author_facet de Souza, Marcus V. N.
Wardell, James L.
Wardell, Solange M. S. V.
Ng, Seik Weng
Tiekink, Edward R. T.
author_sort de Souza, Marcus V. N.
collection PubMed
description The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (−)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro­benzoate anion, and three fractionally occupied [i.e. 0.414 (3), 0.627 (6) and 0.459 (5)] disordered water mol­ecules of solvation. The cation has an L shape with a C—C—C—C torsion angle of −102.9 (3)° for the atoms linking the quinolinyl group to the rest of the cation. In the anion, the carboxyl­ate and nitro groups are essentially coplanar with the benzene ring [O—C—C—C torsion angle = 179.7 (2)° and O—N—C—C torsion angle = −3.9 (3)°]. In the crystal, extensive O—H⋯O, O—H⋯F and N—H⋯·O hydrogen bonding leads to the formation of a layer in the ab plane.
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spelling pubmed-32474182012-01-04 2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate de Souza, Marcus V. N. Wardell, James L. Wardell, Solange M. S. V. Ng, Seik Weng Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (−)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro­benzoate anion, and three fractionally occupied [i.e. 0.414 (3), 0.627 (6) and 0.459 (5)] disordered water mol­ecules of solvation. The cation has an L shape with a C—C—C—C torsion angle of −102.9 (3)° for the atoms linking the quinolinyl group to the rest of the cation. In the anion, the carboxyl­ate and nitro groups are essentially coplanar with the benzene ring [O—C—C—C torsion angle = 179.7 (2)° and O—N—C—C torsion angle = −3.9 (3)°]. In the crystal, extensive O—H⋯O, O—H⋯F and N—H⋯·O hydrogen bonding leads to the formation of a layer in the ab plane. International Union of Crystallography 2011-10-22 /pmc/articles/PMC3247418/ /pubmed/22220036 http://dx.doi.org/10.1107/S160053681104270X Text en © Souza 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
de Souza, Marcus V. N.
Wardell, James L.
Wardell, Solange M. S. V.
Ng, Seik Weng
Tiekink, Edward R. T.
2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate
title 2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate
title_full 2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate
title_fullStr 2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate
title_full_unstemmed 2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate
title_short 2-{[2,8-Bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate
title_sort 2-{[2,8-bis(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 3-amino-5-nitro­benzoate sesquihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3247418/
https://www.ncbi.nlm.nih.gov/pubmed/22220036
http://dx.doi.org/10.1107/S160053681104270X
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