Information card for entry 2212562

Structure parameters

• Chemical name: N-[4-(4-Fluorophenyl)-5-methyl-6-isoproylpyrimidin-2-yl]-N- methylmethanesulfonamide
• Formula: C16 H20 F N3 O2 S
• Calculated formula: C16 H20 F N3 O2 S
• SMILES: S(=O)(=O)(N(C)c1nc(c(c(n1)C(C)C)C)c1ccc(F)cc1)C
• Title of publication: <i>N</i>-[4-(4-Fluorophenyl)-5-methyl-6-isopropylpyrimidin-2-yl]-<i>N</i>-methylmethanesulfonamide
• Authors of publication: Xiao-Li Zhou; Jiang-Sheng Li; Wei Wang; Ying-Ying Zhang; Xiao-Peng Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1293 - o1294
• a: 7.8904 ± 0.0013 Å
• b: 16.046 ± 0.003 Å
• c: 26.101 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3304.6 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes