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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...

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Autores principales: Guo-Li, Huang, Bo, Liu, Jun-Feng, Kou
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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
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author Guo-Li, Huang
Bo, Liu
Jun-Feng, Kou
author_facet Guo-Li, Huang
Bo, Liu
Jun-Feng, Kou
author_sort Guo-Li, Huang
collection PubMed
description 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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spelling pubmed-37937492013-10-09 7-Benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate Guo-Li, Huang Bo, Liu Jun-Feng, Kou Acta Crystallogr Sect E Struct Rep Online Organic Papers 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. International Union of Crystallography 2013-07-13 /pmc/articles/PMC3793749/ /pubmed/24109336 http://dx.doi.org/10.1107/S1600536813018795 Text en © Guo-Li et al. 2013 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 Organic Papers
Guo-Li, Huang
Bo, Liu
Jun-Feng, Kou
7-Benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate
title 7-Benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate
title_full 7-Benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate
title_fullStr 7-Benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate
title_full_unstemmed 7-Benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate
title_short 7-Benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate
title_sort 7-benzyl-3-methyl-6-phenyl­imidazo[2,1-b][1,3]thia­zol-7-ium chloride 0.75-hydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793749/
https://www.ncbi.nlm.nih.gov/pubmed/24109336
http://dx.doi.org/10.1107/S1600536813018795
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