Information card for entry 2230752

Structure parameters

• Chemical name: Ethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-4-trifluoromethyl- 1,3-diazinane-5-carboxylate monohydrate
• Formula: C14 H16 F4 N2 O5
• Calculated formula: C14 H16 F4 N2 O5
• SMILES: CCOC(=O)[C@H]1[C@@H](NC(=O)N[C@]1(O)C(F)(F)F)c1ccc(cc1)F.O.CCOC(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(O)C(F)(F)F)c1ccc(cc1)F.O
• Title of publication: Ethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-4-trifluoromethyl-1,3-diazinane-5-carboxylate monohydrate
• Authors of publication: Li, Gong-Chun; Wu, Chang-Zeng; Guo, Li-Li; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1704 - o1705
• a: 10.0196 ± 0.0009 Å
• b: 12.1718 ± 0.0012 Å
• c: 14.3037 ± 0.0014 Å
• α: 98.463 ± 0.007°
• β: 103.642 ± 0.008°
• γ: 104.4 ± 0.009°
• Cell volume: 1602.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes