Information card for entry 2227928

Structure parameters

• Chemical name: 6-Hydroxy-4-(pyridin-3-yl)-5-(2-thienylcarbonyl)-6-trifluoromethyl- 3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
• Formula: C15 H12 F3 N3 O3 S
• Calculated formula: C15 H12 F3 N3 O3 S
• SMILES: s1c(C(=O)[C@@H]2[C@](O)(NC(=O)N[C@H]2c2cccnc2)C(F)(F)F)ccc1.s1c(C(=O)[C@H]2[C@@](O)(NC(=O)N[C@@H]2c2cccnc2)C(F)(F)F)ccc1
• Title of publication: 6-Hydroxy-4-(pyridin-3-yl)-5-(2-thienylcarbonyl)-6-trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
• Authors of publication: Li, Gong-Chun; Ju, Zhi-Yu; Wang, Hong-Sheng; Niu, Yu-Jiao; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2852
• a: 29.694 ± 0.003 Å
• b: 5.971 ± 0.0008 Å
• c: 17.691 ± 0.0016 Å
• α: 90°
• β: 95.223 ± 0.008°
• γ: 90°
• Cell volume: 3123.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes