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1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate
The 1,4-dihydropyridine ring in the title hydrate, C(17)H(18)BrNO(2)·H(2)O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)°]. In the crystal packing, supramolecular arrays mediated by N—H⋯O(water) and O(water)—H⋯O(carbo...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983612/ https://www.ncbi.nlm.nih.gov/pubmed/21580408 http://dx.doi.org/10.1107/S1600536810006124 |
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author | Reddy, Palakshi B. Vijayakumar, V. Sarveswari, S. Narasimhamurthy, T. Tiekink, Edward R. T. |
author_facet | Reddy, Palakshi B. Vijayakumar, V. Sarveswari, S. Narasimhamurthy, T. Tiekink, Edward R. T. |
author_sort | Reddy, Palakshi B. |
collection | PubMed |
description | The 1,4-dihydropyridine ring in the title hydrate, C(17)H(18)BrNO(2)·H(2)O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)°]. In the crystal packing, supramolecular arrays mediated by N—H⋯O(water) and O(water)—H⋯O(carbonyl) hydrogen bonding are formed in the bc plane. A highly disordered solvent molecule is present within a molecular cavity defined by the organic and water molecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, molecular weight and density are given without taking into account the contribution of the solvent molecule. |
format | Text |
id | pubmed-2983612 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29836122010-12-30 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate Reddy, Palakshi B. Vijayakumar, V. Sarveswari, S. Narasimhamurthy, T. Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers The 1,4-dihydropyridine ring in the title hydrate, C(17)H(18)BrNO(2)·H(2)O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)°]. In the crystal packing, supramolecular arrays mediated by N—H⋯O(water) and O(water)—H⋯O(carbonyl) hydrogen bonding are formed in the bc plane. A highly disordered solvent molecule is present within a molecular cavity defined by the organic and water molecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, molecular weight and density are given without taking into account the contribution of the solvent molecule. International Union of Crystallography 2010-02-20 /pmc/articles/PMC2983612/ /pubmed/21580408 http://dx.doi.org/10.1107/S1600536810006124 Text en © Reddy et al. 2010 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 Reddy, Palakshi B. Vijayakumar, V. Sarveswari, S. Narasimhamurthy, T. Tiekink, Edward R. T. 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate |
title | 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate |
title_full | 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate |
title_fullStr | 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate |
title_full_unstemmed | 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate |
title_short | 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate |
title_sort | 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983612/ https://www.ncbi.nlm.nih.gov/pubmed/21580408 http://dx.doi.org/10.1107/S1600536810006124 |
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