Information card for entry 2208635

Structure parameters

• Chemical name: 5-Fluorouracil-1-acetic acid
• Formula: C6 H5 F N2 O4
• Calculated formula: C6 H5 F N2 O4
• SMILES: FC1C(=O)NC(=O)N(C=1)CC(=O)O
• Title of publication: 5-Fluorouracil-1-acetic acid
• Authors of publication: Qu, Jian-Qiang; Qu, Ling; Jia, Xiao-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1504 - o1506
• a: 4.973 ± 0.001 Å
• b: 17.093 ± 0.003 Å
• c: 8.7485 ± 0.0017 Å
• α: 90°
• β: 97.424 ± 0.003°
• γ: 90°
• Cell volume: 737.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes