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Crystal structure of 2-acetyl-5-(3,4-di-meth-oxy-phen-yl)-6-eth-oxy-carbonyl-3,7-dimethyl-5H-thia-zolo[3,2-a]pyrimidin-8-ium chloride.

ABSTRACT: The title mol-ecular salt, C21H25N2O5S(+)·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-dimeth-oxy-substituted phenyl ring subtends a dihedral angle of 88.38?(7)° with the pyrimidine ring and 6.79?(8)° with the thia-zole 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 inter-actions, generating a three-dimensional network. In addition, a weak C-H?? inter-action is observed.

SUBMITTER: Prasad NL

PROVIDER: S-EPMC4647379 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 2-acetyl-5-(3,4-di-meth-oxy-phen-yl)-6-eth-oxy-carbonyl-3,7-dimethyl-5H-thia-zolo[3,2-a]pyrimidin-8-ium chloride.

Prasad N L NL Krishnamurthy M S MS Begum Noor Shahina NS

Acta crystallographica. Section E, Crystallographic communications 20150917 Pt 10

The title mol-ecular salt, C21H25N2O5S(+)·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-dimeth-oxy-substituted phenyl ring subtends a dihedral angle of 88.38 (7)° with the pyrimidine ring and 6.79 (8)° with the thia-zole ring. The equivalent data for the second cation are 89.97 ...[more]

PMID: 26594466

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