Information card for entry 8101906

Structure parameters

• Common name: 2(R)-(5-fluorouracil-1-yl)acetylglycin
• Chemical name: 2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine)glycin
• Formula: C8 H8 F N3 O5
• Calculated formula: C8 H8 F N3 O5
• SMILES: FC1C(=O)NC(=O)N(CC(=O)NCC(=O)O)C=1
• Title of publication: Crystal structure of 2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine) glycin, C~8~H~8~FN~3~O~5~
• Authors of publication: Xiong, J.; Lei, X.-X.; Hu, M.-L.; Yuan, J.-X.; Cai, X.-Q.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 37 - 38
• a: 10.2065 ± 0.0013 Å
• b: 4.5723 ± 0.0006 Å
• c: 22.76 ± 0.003 Å
• α: 90°
• β: 112.007 ± 0.005°
• γ: 90°
• Cell volume: 984.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No