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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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Detalles Bibliográficos
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
Descripción
Sumario: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.