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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...

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Autores principales: Mankaev, Badma N., Zaitsev, Kirill V., Karlov, Sergey S., Egorov, Mikhail P., Churakov, Andrei V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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.
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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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