Information card for entry 2222053

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)- 3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
• Formula: C16 H14 Cl F3 N2 O4 S
• Calculated formula: C16 H14 Cl F3 N2 O4 S
• SMILES: O=C1N[C@@H](c2ccc(cc2)Cl)[C@@H]([C@@](N1)(O)C(F)(F)F)C(=O)c1cccs1.O.O=C1N[C@H](c2ccc(cc2)Cl)[C@H]([C@](N1)(O)C(F)(F)F)C(=O)c1cccs1.O
• Title of publication: 4-(4-Chlorophenyl)-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
• Authors of publication: Mosslemin, Mohammad Hossein; Nateghi, Mohammad Reza; Sadoughi, Hesamaddin; Lamei, Asal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1339
• a: 9.1156 ± 0.0006 Å
• b: 14.1582 ± 0.0007 Å
• c: 27.6012 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3562.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes