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Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

In the trication of the title hydrated mol­ecular salt, C(28)H(40)N(3)O(3+)·3Cl(−)·2H(2)O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat...

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Autores principales: Nesterov, Volodymyr V., Zakharov, Lev N., Nesterov, Vladimir N., Shulaev, Vladimir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719826/
https://www.ncbi.nlm.nih.gov/pubmed/26870417
http://dx.doi.org/10.1107/S2056989015020952
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author Nesterov, Volodymyr V.
Zakharov, Lev N.
Nesterov, Vladimir N.
Shulaev, Vladimir
author_facet Nesterov, Volodymyr V.
Zakharov, Lev N.
Nesterov, Vladimir N.
Shulaev, Vladimir
author_sort Nesterov, Volodymyr V.
collection PubMed
description In the trication of the title hydrated mol­ecular salt, C(28)H(40)N(3)O(3+)·3Cl(−)·2H(2)O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat side-chain fragments, which include the aromatic ring and bridging atoms, are 28.8 (1) and 41.1 (1)°. Both di­ethyl­aza­niumyl substituents have a tetra­hedral geometry, while the dihedral angles between the above-mentioned flat part of the aryl fragments and the imaginary planes drawn through atoms C—N—C of the di­ethyl­aza­niumyl substituents are 86.3 (2) and 80.4 (1)°, respectively. In the crystal, N—H⋯Cl hydrogen bonds link the cations and anions into [100] chains. The chains are cross-linked by numerous C—H⋯O and C—H⋯Cl inter­actions, generating a three-dimensional network. One of the chloride ions is disordered over two adjacent positions in a 0.895 (4):0.105 (4) ratio.
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spelling pubmed-47198262016-02-11 Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material Nesterov, Volodymyr V. Zakharov, Lev N. Nesterov, Vladimir N. Shulaev, Vladimir Acta Crystallogr E Crystallogr Commun Research Communications In the trication of the title hydrated mol­ecular salt, C(28)H(40)N(3)O(3+)·3Cl(−)·2H(2)O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat side-chain fragments, which include the aromatic ring and bridging atoms, are 28.8 (1) and 41.1 (1)°. Both di­ethyl­aza­niumyl substituents have a tetra­hedral geometry, while the dihedral angles between the above-mentioned flat part of the aryl fragments and the imaginary planes drawn through atoms C—N—C of the di­ethyl­aza­niumyl substituents are 86.3 (2) and 80.4 (1)°, respectively. In the crystal, N—H⋯Cl hydrogen bonds link the cations and anions into [100] chains. The chains are cross-linked by numerous C—H⋯O and C—H⋯Cl inter­actions, generating a three-dimensional network. One of the chloride ions is disordered over two adjacent positions in a 0.895 (4):0.105 (4) ratio. International Union of Crystallography 2015-11-21 /pmc/articles/PMC4719826/ /pubmed/26870417 http://dx.doi.org/10.1107/S2056989015020952 Text en © Nesterov 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 Research Communications
Nesterov, Volodymyr V.
Zakharov, Lev N.
Nesterov, Vladimir N.
Shulaev, Vladimir
Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
title Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
title_full Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
title_fullStr Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
title_full_unstemmed Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
title_short Crystal structure of (3E,5E)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
title_sort crystal structure of (3e,5e)-3,5-bis­[4-(di­ethyl­aza­nium­yl)benzyl­idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719826/
https://www.ncbi.nlm.nih.gov/pubmed/26870417
http://dx.doi.org/10.1107/S2056989015020952
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