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3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide
In the title salt, C(37)H(51)N(2)O(10) (+)·Br(−), the 1,4-dihydropyridine (1,4-DHP) ring adopts a slighly puckered boat conformation. The N and opposite C atoms deviate from the least-squares plane calculated through the four other ring atoms by 0.068 (5) and 0.224 (5) Å, respectively. The orientat...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588226/ https://www.ncbi.nlm.nih.gov/pubmed/23476440 http://dx.doi.org/10.1107/S1600536812049896 |
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author | Bisenieks, Imants Mishnev, Anatoly Bruvere, Imanta Vigante, Brigita |
author_facet | Bisenieks, Imants Mishnev, Anatoly Bruvere, Imanta Vigante, Brigita |
author_sort | Bisenieks, Imants |
collection | PubMed |
description | In the title salt, C(37)H(51)N(2)O(10) (+)·Br(−), the 1,4-dihydropyridine (1,4-DHP) ring adopts a slighly puckered boat conformation. The N and opposite C atoms deviate from the least-squares plane calculated through the four other ring atoms by 0.068 (5) and 0.224 (5) Å, respectively. The orientation of both C=O groups is similar (cis with respect to the double bonds of 1,4-DHP. The pyridinium ring has an axial orientation with respect to the1,4-DHP ring and is almost perpendicular to the least-squares plane of the 1,4-DHP ring, making a dihedral angle of 89.2 (3)°. The molecule has a compact shape due to the parallel orientation of the long-chain substituents. One of the butoxy groups was fond to be disordered (occupancy ratio 0.70:0.30). In the crystal, the bromide anion accepts a weak hydrogen bond from the N—H group of a neighboring 1,4-DHP ring. |
format | Online Article Text |
id | pubmed-3588226 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-35882262013-03-08 3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide Bisenieks, Imants Mishnev, Anatoly Bruvere, Imanta Vigante, Brigita Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title salt, C(37)H(51)N(2)O(10) (+)·Br(−), the 1,4-dihydropyridine (1,4-DHP) ring adopts a slighly puckered boat conformation. The N and opposite C atoms deviate from the least-squares plane calculated through the four other ring atoms by 0.068 (5) and 0.224 (5) Å, respectively. The orientation of both C=O groups is similar (cis with respect to the double bonds of 1,4-DHP. The pyridinium ring has an axial orientation with respect to the1,4-DHP ring and is almost perpendicular to the least-squares plane of the 1,4-DHP ring, making a dihedral angle of 89.2 (3)°. The molecule has a compact shape due to the parallel orientation of the long-chain substituents. One of the butoxy groups was fond to be disordered (occupancy ratio 0.70:0.30). In the crystal, the bromide anion accepts a weak hydrogen bond from the N—H group of a neighboring 1,4-DHP ring. International Union of Crystallography 2012-12-08 /pmc/articles/PMC3588226/ /pubmed/23476440 http://dx.doi.org/10.1107/S1600536812049896 Text en © Bisenieks 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 Bisenieks, Imants Mishnev, Anatoly Bruvere, Imanta Vigante, Brigita 3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide |
title | 3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide |
title_full | 3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide |
title_fullStr | 3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide |
title_full_unstemmed | 3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide |
title_short | 3-{3,5-Bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide |
title_sort | 3-{3,5-bis[(2-butoxyethoxy)carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl}-1-[(3,4,5-trimethoxybenzoyl)methyl]pyridinium bromide |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588226/ https://www.ncbi.nlm.nih.gov/pubmed/23476440 http://dx.doi.org/10.1107/S1600536812049896 |
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