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2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate

The asymmetric unit of the title compound, C(18)H(17)ClN(2)O(2)·0.5H(2)O, contains two organic mol­ecules and one solvent water mol­ecule. In each organic mol­ecule, the cyclo­hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring...

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Autores principales: Hu, Xiao-Lei, Wang, Zhong-Xia, Wang, Fang-Ming, Han, Guang-Fan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297884/
https://www.ncbi.nlm.nih.gov/pubmed/22412687
http://dx.doi.org/10.1107/S1600536812003807
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author Hu, Xiao-Lei
Wang, Zhong-Xia
Wang, Fang-Ming
Han, Guang-Fan
author_facet Hu, Xiao-Lei
Wang, Zhong-Xia
Wang, Fang-Ming
Han, Guang-Fan
author_sort Hu, Xiao-Lei
collection PubMed
description The asymmetric unit of the title compound, C(18)H(17)ClN(2)O(2)·0.5H(2)O, contains two organic mol­ecules and one solvent water mol­ecule. In each organic mol­ecule, the cyclo­hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113 (3) Å in one mol­ecule and 0.089 (3) Å in the other mol­ecule] and is approximately perpendicular to the chloro­phenyl ring [dihedral angle = 86.43 (15)° in one mol­ecule and 89.73 (15)° in the other mol­ecule]. Inter­molecular N—H⋯N, N—H⋯O, O—H⋯O and O—H⋯Cl hydrogen bonding is present in the crystal.
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spelling pubmed-32978842012-03-12 2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate Hu, Xiao-Lei Wang, Zhong-Xia Wang, Fang-Ming Han, Guang-Fan Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(18)H(17)ClN(2)O(2)·0.5H(2)O, contains two organic mol­ecules and one solvent water mol­ecule. In each organic mol­ecule, the cyclo­hexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113 (3) Å in one mol­ecule and 0.089 (3) Å in the other mol­ecule] and is approximately perpendicular to the chloro­phenyl ring [dihedral angle = 86.43 (15)° in one mol­ecule and 89.73 (15)° in the other mol­ecule]. Inter­molecular N—H⋯N, N—H⋯O, O—H⋯O and O—H⋯Cl hydrogen bonding is present in the crystal. International Union of Crystallography 2012-02-24 /pmc/articles/PMC3297884/ /pubmed/22412687 http://dx.doi.org/10.1107/S1600536812003807 Text en © Hu et al. 2012 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
Hu, Xiao-Lei
Wang, Zhong-Xia
Wang, Fang-Ming
Han, Guang-Fan
2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate
title 2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate
title_full 2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate
title_fullStr 2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate
title_full_unstemmed 2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate
title_short 2-Amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile hemihydrate
title_sort 2-amino-4-(2-chloro­phen­yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4h-chromene-3-carbonitrile hemihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3297884/
https://www.ncbi.nlm.nih.gov/pubmed/22412687
http://dx.doi.org/10.1107/S1600536812003807
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