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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...

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Detalles Bibliográficos
Autores principales: Zhang, Jian-Li, Wang, Hong-Sheng, Niu, Yu-Jiao, Zhu, Feng-Xiang
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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.
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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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