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Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride
The title molecular salt, C(21)H(25)N(2)O(5)S(+)·Cl(−), crystallizes with two ion pairs in the asymmetric unit. The cations have similar conformations (r.m.s. overlay fit = 0.40 Å), with one of them showing disorder of the terminal methyl group of the ester in a 0.72 (2):0.28 (2) ratio. In the firs...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647379/ https://www.ncbi.nlm.nih.gov/pubmed/26594466 http://dx.doi.org/10.1107/S2056989015016229 |
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author | Prasad, N. L. Krishnamurthy, M. S. Begum, Noor Shahina |
author_facet | Prasad, N. L. Krishnamurthy, M. S. Begum, Noor Shahina |
author_sort | Prasad, N. L. |
collection | PubMed |
description | The title molecular salt, C(21)H(25)N(2)O(5)S(+)·Cl(−), crystallizes with two ion pairs in the asymmetric unit. The cations have similar conformations (r.m.s. overlay fit = 0.40 Å), with one of them showing disorder of the terminal methyl group of the ester in a 0.72 (2):0.28 (2) ratio. In the first cation, the 3,4-dimethoxy-substituted phenyl ring subtends a dihedral angle of 88.38 (7)° with the pyrimidine ring and 6.79 (8)° with the thiazole ring. The equivalent data for the second cation are 89.97 (3) and 6.42 (7)°, respectively. The pyrimidine ring adopts a sofa conformation in each cation. In the crystal, the components are linked by N—H⋯Cl hydrogen bonds, generating isolated ion pairs. The ion pairs are are linked by C—H⋯O interactions, generating a three-dimensional network. In addition, a weak C—H⋯π interaction is observed. |
format | Online Article Text |
id | pubmed-4647379 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-46473792015-11-20 Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride Prasad, N. L. Krishnamurthy, M. S. Begum, Noor Shahina Acta Crystallogr E Crystallogr Commun Data Reports The title molecular salt, C(21)H(25)N(2)O(5)S(+)·Cl(−), crystallizes with two ion pairs in the asymmetric unit. The cations have similar conformations (r.m.s. overlay fit = 0.40 Å), with one of them showing disorder of the terminal methyl group of the ester in a 0.72 (2):0.28 (2) ratio. In the first cation, the 3,4-dimethoxy-substituted phenyl ring subtends a dihedral angle of 88.38 (7)° with the pyrimidine ring and 6.79 (8)° with the thiazole ring. The equivalent data for the second cation are 89.97 (3) and 6.42 (7)°, respectively. The pyrimidine ring adopts a sofa conformation in each cation. In the crystal, the components are linked by N—H⋯Cl hydrogen bonds, generating isolated ion pairs. The ion pairs are are linked by C—H⋯O interactions, generating a three-dimensional network. In addition, a weak C—H⋯π interaction is observed. International Union of Crystallography 2015-09-17 /pmc/articles/PMC4647379/ /pubmed/26594466 http://dx.doi.org/10.1107/S2056989015016229 Text en © Prasad et al. 2015 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 | Data Reports Prasad, N. L. Krishnamurthy, M. S. Begum, Noor Shahina Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride |
title | Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride |
title_full | Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride |
title_fullStr | Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride |
title_full_unstemmed | Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride |
title_short | Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride |
title_sort | crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5h-thiazolo[3,2-a]pyrimidin-8-ium chloride |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4647379/ https://www.ncbi.nlm.nih.gov/pubmed/26594466 http://dx.doi.org/10.1107/S2056989015016229 |
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