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rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate
The title compound, C(16)H(12)F(3)N(3)O(5)S·H(2)O, was prepared by reaction of 4-nitrobenzaldehyde, 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione and urea. The asymmetric unit contains two independent molecules, with essentially identical geometries and conformations. The dihydropyrimidine...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3009071/ https://www.ncbi.nlm.nih.gov/pubmed/21589104 http://dx.doi.org/10.1107/S1600536810041589 |
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author | Zhang, Jian-Li Wang, Hong-Sheng Niu, Yu-Jiao Zhu, Feng-Xiang |
author_facet | Zhang, Jian-Li Wang, Hong-Sheng Niu, Yu-Jiao Zhu, Feng-Xiang |
author_sort | Zhang, Jian-Li |
collection | PubMed |
description | The title compound, C(16)H(12)F(3)N(3)O(5)S·H(2)O, was prepared by reaction of 4-nitrobenzaldehyde, 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione and urea. The asymmetric unit contains two independent molecules, with essentially identical geometries and conformations. The dihydropyrimidine rings adopt a half-chair conformation. The dihedral angles between the benzene ring and the thiophene ring are 54.82 (8) and 58.72 (8)° in the two molecules. The molecular conformation of one of the molecules is stabilized by two intramolecular O—H⋯O hydrogen bonds, generating an S(6) ring. The crystal structure is stabilized by intermolecular O—H⋯O and N—H⋯O hydrogen bonds. |
format | Text |
id | pubmed-3009071 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30090712010-12-30 rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate Zhang, Jian-Li Wang, Hong-Sheng Niu, Yu-Jiao Zhu, Feng-Xiang Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(16)H(12)F(3)N(3)O(5)S·H(2)O, was prepared by reaction of 4-nitrobenzaldehyde, 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione and urea. The asymmetric unit contains two independent molecules, with essentially identical geometries and conformations. The dihydropyrimidine rings adopt a half-chair conformation. The dihedral angles between the benzene ring and the thiophene ring are 54.82 (8) and 58.72 (8)° in the two molecules. The molecular conformation of one of the molecules is stabilized by two intramolecular O—H⋯O hydrogen bonds, generating an S(6) ring. The crystal structure is stabilized by intermolecular O—H⋯O and N—H⋯O hydrogen bonds. International Union of Crystallography 2010-10-23 /pmc/articles/PMC3009071/ /pubmed/21589104 http://dx.doi.org/10.1107/S1600536810041589 Text en © Zhang 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 Zhang, Jian-Li Wang, Hong-Sheng Niu, Yu-Jiao Zhu, Feng-Xiang rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate |
title |
rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate |
title_full |
rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate |
title_fullStr |
rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate |
title_full_unstemmed |
rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate |
title_short |
rac-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1H)-one monohydrate |
title_sort | rac-6-hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1h)-one monohydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3009071/ https://www.ncbi.nlm.nih.gov/pubmed/21589104 http://dx.doi.org/10.1107/S1600536810041589 |
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