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Rac-6-Hy-droxy-4-(4-nitro-phen-yl)-5-(2-thienyl-carbon-yl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

ABSTRACT: The title compound, C(16)H(12)F(3)N(3)O(5)S·H(2)O, was prepared by reaction of 4-nitro-benzaldehyde, 4,4,4-trifluoro-1-(thio-phen-2-yl)butane-1,3-dione and urea. The asymmetric unit contains two independent mol-ecules, with essentially identical geom-etries and conformations. The dihydro-pyrimidine rings adopt a half-chair conformation. The dihedral angles between the benzene ring and the thio-phene ring are 54.82?(8) and 58.72?(8)° in the two mol-ecules. The mol-ecular conformation of one of the mol-ecules is stabilized by two intra-molecular O-H?O hydrogen bonds, generating an S(6) ring. The crystal structure is stabilized by inter-molecular O-H?O and N-H?O hydrogen bonds.

SUBMITTER: Zhang JL

PROVIDER: S-EPMC3009071 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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rac-6-Hy-droxy-4-(4-nitro-phen-yl)-5-(2-thienyl-carbon-yl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

Zhang Jian-Li JL Wang Hong-Sheng HS Niu Yu-Jiao YJ Zhu Feng-Xiang FX

Acta crystallographica. Section E, Structure reports online 20101023 Pt 11

The title compound, C(16)H(12)F(3)N(3)O(5)S·H(2)O, was prepared by reaction of 4-nitro-benzaldehyde, 4,4,4-trifluoro-1-(thio-phen-2-yl)butane-1,3-dione and urea. The asymmetric unit contains two independent mol-ecules, with essentially identical geom-etries and conformations. The dihydro-pyrimidine rings adopt a half-chair conformation. The dihedral angles between the benzene ring and the thio-phene ring are 54.82 (8) and 58.72 (8)° in the two mol-ecules. The mol-ecular conformation of one of th ...[more]

PMID: 21589104

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