Information card for entry 2238822

Structure parameters

• Chemical name: <i>N</i>-[5-(Diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-<i>N</i>-methylmethanesulfonamide
• Formula: C28 H29 F N3 O3 P S
• Calculated formula: C28 H29 F N3 O3 P S
• SMILES: P(=O)(Cc1c(nc(N(S(=O)(=O)C)C)nc1c1ccc(F)cc1)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: <i>N</i>-[5-(Diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-<i>N</i>-methylmethanesulfonamide
• Authors of publication: Wu, Ya-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1673
• a: 14.023 ± 0.003 Å
• b: 6.383 ± 0.0013 Å
• c: 30.493 ± 0.006 Å
• α: 90°
• β: 102.79 ± 0.03°
• γ: 90°
• Cell volume: 2661.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No