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Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate
The asymmetric unit in the structure of the title compound, C(25)H(22)NO(2) (+)·Br (−)·0.5CH(2)Cl(2)·0.5H(2)O, comprises two pseudosymmetry-related cations, two bromide anions, a dichloromethane molecule and a water molecule of solvation. The two independent cations are conformationally similar w...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719919/ https://www.ncbi.nlm.nih.gov/pubmed/26870547 http://dx.doi.org/10.1107/S2056989015021386 |
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author | Mankaev, Badma N. Zaitsev, Kirill V. Karlov, Sergey S. Egorov, Mikhail P. Churakov, Andrei V. |
author_facet | Mankaev, Badma N. Zaitsev, Kirill V. Karlov, Sergey S. Egorov, Mikhail P. Churakov, Andrei V. |
author_sort | Mankaev, Badma N. |
collection | PubMed |
description | The asymmetric unit in the structure of the title compound, C(25)H(22)NO(2) (+)·Br (−)·0.5CH(2)Cl(2)·0.5H(2)O, comprises two pseudosymmetry-related cations, two bromide anions, a dichloromethane molecule and a water molecule of solvation. The two independent cations are conformationally similar with the comparative dihedral angles between the central pyridine ring and the three benzene substituent rings being 3.0 (2), 36.4 (1) and 24.2 (1)°, and 3.7 (2), 36.5 (1) and 24.8 (1)°, respectively. In the crystal, the cations, anions and water molecules are linked through O—H⋯O and O—H⋯Br hydrogen bonds, forming an insular unit. Within the cations there are also intramolecular N—H⋯O hydrogen bonds. Adjacent centrosymmetrically related aggregates are linked by π–π stacking interactions between the pyridine ring and a benzene ring in both cations [ring-centroid separations = 3.525 (3) and 3.668 (3) Å], forming chains extending across the ac diagonal. Voids between these chains are filled by dichloromethane molecules. |
format | Online Article Text |
id | pubmed-4719919 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-47199192016-02-11 Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate Mankaev, Badma N. Zaitsev, Kirill V. Karlov, Sergey S. Egorov, Mikhail P. Churakov, Andrei V. Acta Crystallogr E Crystallogr Commun Data Reports The asymmetric unit in the structure of the title compound, C(25)H(22)NO(2) (+)·Br (−)·0.5CH(2)Cl(2)·0.5H(2)O, comprises two pseudosymmetry-related cations, two bromide anions, a dichloromethane molecule and a water molecule of solvation. The two independent cations are conformationally similar with the comparative dihedral angles between the central pyridine ring and the three benzene substituent rings being 3.0 (2), 36.4 (1) and 24.2 (1)°, and 3.7 (2), 36.5 (1) and 24.8 (1)°, respectively. In the crystal, the cations, anions and water molecules are linked through O—H⋯O and O—H⋯Br hydrogen bonds, forming an insular unit. Within the cations there are also intramolecular N—H⋯O hydrogen bonds. Adjacent centrosymmetrically related aggregates are linked by π–π stacking interactions between the pyridine ring and a benzene ring in both cations [ring-centroid separations = 3.525 (3) and 3.668 (3) Å], forming chains extending across the ac diagonal. Voids between these chains are filled by dichloromethane molecules. International Union of Crystallography 2015-11-18 /pmc/articles/PMC4719919/ /pubmed/26870547 http://dx.doi.org/10.1107/S2056989015021386 Text en © Mankaev et al. 2015 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 | Data Reports Mankaev, Badma N. Zaitsev, Kirill V. Karlov, Sergey S. Egorov, Mikhail P. Churakov, Andrei V. Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
title | Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
title_full | Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
title_fullStr | Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
title_full_unstemmed | Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
title_short | Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
title_sort | crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719919/ https://www.ncbi.nlm.nih.gov/pubmed/26870547 http://dx.doi.org/10.1107/S2056989015021386 |
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