Information card for entry 2218433

Structure parameters

• Chemical name: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-5-carboxylate
• Formula: C16 H17 F N2 O4 S
• Calculated formula: C16 H17 F N2 O4 S
• SMILES: S(=O)(=O)(c1nc(c(c(n1)C(C)C)C(=O)OC)c1ccc(F)cc1)C
• Title of publication: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-5-carboxylate
• Authors of publication: He, Wei; Sun, Hong-Shun; Ji, Chun-Xiang; Yang, Dong-Ling; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1127
• a: 28.875 ± 0.006 Å
• b: 9.887 ± 0.002 Å
• c: 18.4 ± 0.004 Å
• α: 90°
• β: 98.09 ± 0.03°
• γ: 90°
• Cell volume: 5200.7 ± 1.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1667
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes