Information card for entry 2232888

Structure parameters

• Chemical name: <i>N</i>-[4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropylpyrimidin-2-yl]- <i>N</i>-methylmethanesulfonamide
• Formula: C16 H20 F N3 O3 S
• Calculated formula: C16 H20 F N3 O3 S
• SMILES: S(=O)(=O)(N(c1nc(c(c(n1)c1ccc(F)cc1)CO)C(C)C)C)C
• Title of publication: <i>N</i>-[4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropylpyrimidin-2-yl]-<i>N</i>-methylmethanesulfonamide
• Authors of publication: Xu, Hong; Sun, Hong-shun; Luo, Feng-mao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3432
• a: 5.808 ± 0.0012 Å
• b: 11.803 ± 0.002 Å
• c: 25.867 ± 0.005 Å
• α: 90°
• β: 93.1 ± 0.03°
• γ: 90°
• Cell volume: 1770.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes