Information card for entry 8101917

Structure parameters

• Chemical name: 5-fluoro-1-(carboxymethyl)uracil
• 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: Crystal structure of 5-fluoro-1-(carboxymethyl)uracil, C~6~H~5~FN~2~O~4~
• Authors of publication: Zhang, L.-J.; Ding, J.-C.; Wu, H.-Y.; Liu, M.-C.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 57 - 58
• a: 4.9363 ± 0.0005 Å
• b: 17.0558 ± 0.0018 Å
• c: 9.494 ± 0.0008 Å
• α: 90°
• β: 114.466 ± 0.004°
• γ: 90°
• Cell volume: 727.55 ± 0.12 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: 0.0496
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No