Information card for entry 2220446

Structure parameters

• Chemical name: 5-Benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-trifluoromethyl-3,4,5,6- tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
• Formula: C18 H16 F3 N3 O6
• Calculated formula: C18 H16 F3 N3 O6
• SMILES: N1C(=O)N[C@@H]([C@H]([C@]1(O)C(F)(F)F)C(=O)c1ccccc1)c1ccc(N(=O)=O)cc1.O.N1C(=O)N[C@H]([C@@H]([C@@]1(O)C(F)(F)F)C(=O)c1ccccc1)c1ccc(N(=O)=O)cc1.O
• Title of publication: 5-Benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
• Authors of publication: Yang, Feng-Ling; Zhang, Jing; Yao, Chang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o87 - o88
• a: 14.389 ± 0.003 Å
• b: 9.0391 ± 0.0018 Å
• c: 28.141 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3660.1 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes