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4-(4-Chloro-phen-yl)-6-hydr-oxy-5-(2-thienyl-carbonyl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

ABSTRACT: The asymmetric unit of the title compound, C(16)H(12)ClF(3)N(2)O(3)S·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The organic species are linked by an inter-molecular O-H?O hydrogen bond, while the water mol-ecules are connected to them through inter-molecular O-H?N hydrogen bonds. The thio-phene and phenyl rings are oriented at dihedral angles of 62.35?(4) in the first independent mol-ecule and 60.74?(5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intra-molecular N-H?F inter-actions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further inter-molecular O-H?O and N-H?O hydrogen bonds link the mol-ecules into chains.

SUBMITTER: Mosslemin MH

PROVIDER: S-EPMC2969779 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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4-(4-Chloro-phen-yl)-6-hydr-oxy-5-(2-thienyl-carbonyl)-6-(trifluoro-meth-yl)-3,4,5,6-tetra-hydro-pyrimidin-2(1H)-one monohydrate.

Mosslemin Mohammad Hossein MH Nateghi Mohammad Reza MR Sadoughi Hesamaddin H Lamei Asal A

Acta crystallographica. Section E, Structure reports online 20090520 Pt 6

The asymmetric unit of the title compound, C(16)H(12)ClF(3)N(2)O(3)S·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The organic species are linked by an inter-molecular O-H⋯O hydrogen bond, while the water mol-ecules are connected to them through inter-molecular O-H⋯N hydrogen bonds. The thio-phene and phenyl rings are oriented at dihedral angles of 62.35 (4) in the first independent mol-ecule and 60.74 (5)° in the second, while the pyrimidine r ...[more]

PMID: 21583192

Similar Datasets

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.

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