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Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate
In the cation of the title solvated molecular salt, C(12)H(14)ClN(4) (+)·C(14)H(8)F(3)O(2)S(−)·C(2)H(6)OS [systematic name of the cation: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium], the dihedral angle between the planes of the pyrimidinium and 4-chlorophenyl rings is 77.2 (5)°. In...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4051059/ https://www.ncbi.nlm.nih.gov/pubmed/24940262 http://dx.doi.org/10.1107/S1600536814010411 |
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author | Yamuna, Thammarse S. Kaur, Manpreet Jasinski, Jerry P. Yathirajan, H.S. |
author_facet | Yamuna, Thammarse S. Kaur, Manpreet Jasinski, Jerry P. Yathirajan, H.S. |
author_sort | Yamuna, Thammarse S. |
collection | PubMed |
description | In the cation of the title solvated molecular salt, C(12)H(14)ClN(4) (+)·C(14)H(8)F(3)O(2)S(−)·C(2)H(6)OS [systematic name of the cation: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium], the dihedral angle between the planes of the pyrimidinium and 4-chlorophenyl rings is 77.2 (5)°. In the anion, the planes of the benzene rings are twisted with respect to each other by 71.5 (5)°. Disorder was modelled for the dimethyl sulfoxide solvent molecule over two set of sites in a 0.7487 (13):0.2513 (13) ratio. In the crystal, the cations are linked by inversion-generated pairs of N—H⋯N hydrogen bonds, with an R (2) (2)(8) graph-set motif. The cation donates two N—H⋯O hydrogen bonds to the anion, also generating an R (2) (2)(8) loop. These interactions, along with cation–solvent N—H⋯O hydrogen bonds, and cation–anion C—H⋯F, solvent–anion C—H⋯O and C—H⋯F interactions, result in a three-dimensional network. |
format | Online Article Text |
id | pubmed-4051059 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-40510592014-06-17 Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate Yamuna, Thammarse S. Kaur, Manpreet Jasinski, Jerry P. Yathirajan, H.S. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the cation of the title solvated molecular salt, C(12)H(14)ClN(4) (+)·C(14)H(8)F(3)O(2)S(−)·C(2)H(6)OS [systematic name of the cation: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium], the dihedral angle between the planes of the pyrimidinium and 4-chlorophenyl rings is 77.2 (5)°. In the anion, the planes of the benzene rings are twisted with respect to each other by 71.5 (5)°. Disorder was modelled for the dimethyl sulfoxide solvent molecule over two set of sites in a 0.7487 (13):0.2513 (13) ratio. In the crystal, the cations are linked by inversion-generated pairs of N—H⋯N hydrogen bonds, with an R (2) (2)(8) graph-set motif. The cation donates two N—H⋯O hydrogen bonds to the anion, also generating an R (2) (2)(8) loop. These interactions, along with cation–solvent N—H⋯O hydrogen bonds, and cation–anion C—H⋯F, solvent–anion C—H⋯O and C—H⋯F interactions, result in a three-dimensional network. International Union of Crystallography 2014-05-17 /pmc/articles/PMC4051059/ /pubmed/24940262 http://dx.doi.org/10.1107/S1600536814010411 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 Jasinski, Jerry P. Yathirajan, H.S. Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate |
title | Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate |
title_full | Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate |
title_fullStr | Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate |
title_full_unstemmed | Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate |
title_short | Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate |
title_sort | pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4051059/ https://www.ncbi.nlm.nih.gov/pubmed/24940262 http://dx.doi.org/10.1107/S1600536814010411 |
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