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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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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. |
format | Online Article Text |
id | pubmed-3247418 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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