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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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. |
format | Online Article Text |
id | pubmed-4719826 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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