Information card for entry 2011537

Structure parameters

• Common name: 1-octanoyl-5-fluorouracil
• Chemical name: 5-fluoro-1-octanoylpyrimidine-2,4(1H,3H)-dione
• Formula: C12 H17 F N2 O3
• Calculated formula: C12 H17 F N2 O3
• SMILES: N1(C(=O)NC(=O)C(F)=C1)C(=O)CCCCCCC
• Title of publication: 5-Fluoro-1-octanoyluracil
• Authors of publication: Lehmler, Hans-Joachim; Parkin, Sean
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e518 - e519
• a: 5.45 ± 0.0011 Å
• b: 9.741 ± 0.0019 Å
• c: 12.307 ± 0.003 Å
• α: 80.27 ± 0.03°
• β: 85.97 ± 0.03°
• γ: 79.13 ± 0.03°
• Cell volume: 631.9 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.072
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes