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7-Benzyl-3-methyl-6-phenyl-imidazo[2,1-b][1,3]thia-zol-7-ium chloride 0.75-hydrate.

ABSTRACT: Theasymmetric unit of the title salt, C19H17N2S(+)·Cl(-)·0.75H2O, contains two symmetrically independent formula units of the carbenium salt along with three water mol-ecules. The water mol-ecules are only 50% occupated, and one of them is positioned in a hydro-phobic pocket not forming any hydrogen bonds. The conformation of the independent cations is very similar, with dihedral angles of 61.0?(2) and 61.5?(3)° between the benzene rings. They form quasi-centrosymmetric couples via ?-? stacking inter-actions between the benzene and imidazo[2,1-b]thia-zole rings [centroid-centroid distances = 3.718?(3) and 3.663?(3)?Å]. In the crystal, O-H?Cl hydrogen bonds lead to the formation of a helical anion-water chain along the c-axis direction. The cations connect to the anion-water chain through C-H?Cl inter-actions, generating a three-dimensional supra-molecular network. O-H?S hydrogen bonds and C-H?O inter-actions also occur.

SUBMITTER: Guo-Li H

PROVIDER: S-EPMC3793749 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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7-Benzyl-3-methyl-6-phenyl-imidazo[2,1-b][1,3]thia-zol-7-ium chloride 0.75-hydrate.

Guo-Li Huang H Bo Liu L Jun-Feng Kou K

Acta crystallographica. Section E, Structure reports online 20130713 Pt 8

Theasymmetric unit of the title salt, C19H17N2S(+)·Cl(-)·0.75H2O, contains two symmetrically independent formula units of the carbenium salt along with three water mol-ecules. The water mol-ecules are only 50% occupated, and one of them is positioned in a hydro-phobic pocket not forming any hydrogen bonds. The conformation of the independent cations is very similar, with dihedral angles of 61.0 (2) and 61.5 (3)° between the benzene rings. They form quasi-centrosymmetric couples via π-π stacking ...[more]

PMID: 24109336

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