Information card for entry 2226757

Structure parameters

• Chemical name: <i>rac</i>-Ethyl 4-hydroxy-6-(2-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)perhydropyrimidine- 5-carboxylate
• Formula: C14 H15 F3 N2 O5
• Calculated formula: C14 H15 F3 N2 O5
• SMILES: FC(F)(F)[C@]1(O)NC(=O)N[C@@H]([C@H]1C(=O)OCC)c1c(O)cccc1.FC(F)(F)[C@@]1(O)NC(=O)N[C@H]([C@@H]1C(=O)OCC)c1c(O)cccc1
• Title of publication: <i>rac</i>-Ethyl 4-hydroxy-6-(2-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)perhydropyrimidine-5-carboxylate
• Authors of publication: Song, Xiao-Ping; Li, Gong-Chun; Zhu, Feng-Xiang; Wu, Chang-Zeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1651
• a: 12.094 ± 0.0015 Å
• b: 8.665 ± 0.001 Å
• c: 14.311 ± 0.0018 Å
• α: 90°
• β: 93.987 ± 0.006°
• γ: 90°
• Cell volume: 1496.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes