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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 |
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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. |
format | Online Article Text |
id | pubmed-3793749 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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