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Flupentixol tartrate
In the title salt, C(23)H(26)F(3)N(2)OS(+)·C(4)H(5)O(6) (−) [systematic name: 1-(2-hydroxyethyl)-4-[3-(2-(trifluoromethyl)thioxanthen-9-ylidene)propyl]piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate], the monoprotonated piperazine ring in the cation adopts a chair conformation, while...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998353/ https://www.ncbi.nlm.nih.gov/pubmed/24764914 http://dx.doi.org/10.1107/S1600536814001536 |
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author | Yamuna, Thammarse S. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H.S. |
author_facet | Yamuna, Thammarse S. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H.S. |
author_sort | Yamuna, Thammarse S. |
collection | PubMed |
description | In the title salt, C(23)H(26)F(3)N(2)OS(+)·C(4)H(5)O(6) (−) [systematic name: 1-(2-hydroxyethyl)-4-[3-(2-(trifluoromethyl)thioxanthen-9-ylidene)propyl]piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate], the monoprotonated piperazine ring in the cation adopts a chair conformation, while the thiopyran ring of the thioxanthene group has a boat conformation. The dihedral angle between the mean planes of the two outer aromatic rings of the thioxanthene groups is 31.6 (2)°. In the crystal, the cations and anions are linked via O—H⋯O, N—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, forming chains propagating along [100]. In addition, R (2) (2)(7), R (2) (2)(11), R (2) (2)(10) and R (2) (2)(12) graph-set ring motifs involving the anions, and R (2) (2)(9) graph-set ring motifs involving both the cations and anions are observed. The three F atoms of the trifluoromethyl group are disordered over two sets of sites and the individual atoms were refined with occupancy ratios of 0.54 (6):0.46 (6), 0.72 (2):0.28 (2) and 0.67 (3):0.33 (3). |
format | Online Article Text |
id | pubmed-3998353 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-39983532014-04-24 Flupentixol tartrate Yamuna, Thammarse S. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H.S. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title salt, C(23)H(26)F(3)N(2)OS(+)·C(4)H(5)O(6) (−) [systematic name: 1-(2-hydroxyethyl)-4-[3-(2-(trifluoromethyl)thioxanthen-9-ylidene)propyl]piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate], the monoprotonated piperazine ring in the cation adopts a chair conformation, while the thiopyran ring of the thioxanthene group has a boat conformation. The dihedral angle between the mean planes of the two outer aromatic rings of the thioxanthene groups is 31.6 (2)°. In the crystal, the cations and anions are linked via O—H⋯O, N—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, forming chains propagating along [100]. In addition, R (2) (2)(7), R (2) (2)(11), R (2) (2)(10) and R (2) (2)(12) graph-set ring motifs involving the anions, and R (2) (2)(9) graph-set ring motifs involving both the cations and anions are observed. The three F atoms of the trifluoromethyl group are disordered over two sets of sites and the individual atoms were refined with occupancy ratios of 0.54 (6):0.46 (6), 0.72 (2):0.28 (2) and 0.67 (3):0.33 (3). International Union of Crystallography 2014-01-29 /pmc/articles/PMC3998353/ /pubmed/24764914 http://dx.doi.org/10.1107/S1600536814001536 Text en © Yamuna et al. 2014 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 Yamuna, Thammarse S. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H.S. Flupentixol tartrate |
title | Flupentixol tartrate |
title_full | Flupentixol tartrate |
title_fullStr | Flupentixol tartrate |
title_full_unstemmed | Flupentixol tartrate |
title_short | Flupentixol tartrate |
title_sort | flupentixol tartrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998353/ https://www.ncbi.nlm.nih.gov/pubmed/24764914 http://dx.doi.org/10.1107/S1600536814001536 |
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