Information card for entry 2215831

Structure parameters

• Common name: 1-(carboxymethyl)-5-fluorouracil
• Chemical name: 5-fluoro-2,4,-dioxo-1,2,3,4-tetrahydropyrimidine-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: A second polymorph of 1-(carboxymethyl)-5-fluorouracil
• Authors of publication: Qiao-Chu Zhang; Zhan Shu; Liang Shen; Qi Wang; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4214 - o4214
• a: 6.809 ± 0.004 Å
• b: 4.84 ± 0.003 Å
• c: 11.946 ± 0.007 Å
• α: 90°
• β: 92.218 ± 0.009°
• γ: 90°
• Cell volume: 393.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes