Information card for entry 2217983

Structure parameters

• Chemical name: 5-Fluoro-1-(3-metylbutanoyl)pyrimidine-2,4(1H,3H)-dione
• Formula: C9 H11 F N2 O3
• Calculated formula: C9 H11 F N2 O3
• SMILES: N1(C(=O)NC(=O)C(F)=C1)C(=O)CC(C)C
• Title of publication: 5-Fluoro-1-(3-metylbutanoyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Lehmler, Hans-Joachim; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o703
• a: 5.4879 ± 0.0003 Å
• b: 9.3702 ± 0.0005 Å
• c: 9.9794 ± 0.0005 Å
• α: 103.47 ± 0.002°
• β: 100.204 ± 0.003°
• γ: 104.085 ± 0.003°
• Cell volume: 468.94 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 88 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes