Information card for entry 8106319

Structure parameters

• Common name: 5-fluorouracil-1-methyl furan-2-carboxylate
• Chemical name: (5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl furan-2-carboxylate
• Formula: C10 H7 F N2 O5
• Calculated formula: C10 H7 F N2 O5
• SMILES: FC1=CN(COC(=O)c2occc2)C(=O)NC1=O
• Title of publication: Crystal structure of (5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl furan-2-carboxylate, C10H7FN2O5
• Authors of publication: Yan, Xiaowei; Zhu, Dongjian; Zhong, Xing; Wang, Sujuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 843 - 844
• a: 8.5781 ± 0.0017 Å
• b: 5.3121 ± 0.0011 Å
• c: 23.578 ± 0.005 Å
• α: 90°
• β: 96.68 ± 0.03°
• γ: 90°
• Cell volume: 1067.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No