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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...
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/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. |
format | Online Article Text |
id | pubmed-3297884 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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