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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...

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Autores principales: Prasad, N. L., Krishnamurthy, M. S., Begum, Noor Shahina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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.
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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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