Information card for entry 2218432

Structure parameters

• Chemical name: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[<i>N</i>-methyl-<i>N</i>- (methylsulfonyl)amino]pyrimidine-5-carboxylate
• Formula: C17 H20 F N3 O4 S
• Calculated formula: C17 H20 F N3 O4 S
• SMILES: S(=O)(=O)(N(c1nc(C(C)C)c(c(n1)c1ccc(F)cc1)C(=O)OC)C)C
• Title of publication: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[<i>N</i>-methyl-<i>N</i>-(methylsulfonyl)amino]pyrimidine-5-carboxylate
• Authors of publication: He, Wei; Yang, Dong-Ling; Cui, Yong-Tao; Xu, Ye-Ming; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1126
• a: 9.886 ± 0.002 Å
• b: 9.988 ± 0.002 Å
• c: 18.819 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1858.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes