Information card for entry 2227428

Structure parameters

• Chemical name: <i>rac</i>-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6- (trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
• Formula: C16 H14 F3 N3 O6 S
• Calculated formula: C16 H14 F3 N3 O6 S
• SMILES: s1c(C(=O)[C@@H]2[C@](O)(NC(=O)N[C@H]2c2ccc(N(=O)=O)cc2)C(F)(F)F)ccc1.O.s1c(C(=O)[C@H]2[C@@](O)(NC(=O)N[C@@H]2c2ccc(N(=O)=O)cc2)C(F)(F)F)ccc1.O
• Title of publication: <i>rac</i>-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
• Authors of publication: Zhang, Jian-Li; Wang, Hong-Sheng; Niu, Yu-Jiao; Zhu, Feng-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2932 - o2933
• a: 14.164 ± 0.0013 Å
• b: 9.136 ± 0.001 Å
• c: 27.459 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3553.3 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes