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7-Benzyl-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-7-ium chloride 0.75-hydrate
Theasymmetric unit of the title salt, C(19)H(17)N(2)S(+)·Cl(−)·0.75H(2)O, contains two symmetrically independent formula units of the carbenium salt along with three water molecules. The water molecules are only 50% occupated, and one of them is positioned in a hydrophobic pocket not forming any...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793749/ https://www.ncbi.nlm.nih.gov/pubmed/24109336 http://dx.doi.org/10.1107/S1600536813018795 |
Sumario: | Theasymmetric unit of the title salt, C(19)H(17)N(2)S(+)·Cl(−)·0.75H(2)O, contains two symmetrically independent formula units of the carbenium salt along with three water molecules. The water molecules are only 50% occupated, and one of them is positioned in a hydrophobic 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 interactions between the benzene and imidazo[2,1-b]thiazole 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 interactions, generating a three-dimensional supramolecular network. O—H⋯S hydrogen bonds and C—H⋯O interactions also occur. |
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