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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...

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Autores principales: Reddy, Palakshi B., Vijayakumar, V., Sarveswari, S., Narasimhamurthy, T., Tiekink, Edward R. T.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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.
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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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