Information card for entry 8105116

Structure parameters

• Common name: 5-FuCH2COO.(CH3)2NH2
• Formula: C8 H12 F N3 O4
• Calculated formula: C8 H12 F N3 O4
• Title of publication: Crystal structure of dimethylammonium 5-fluorouracil-1-acetate, C8H12N3O4F
• Authors of publication: Zhang, Xiao; Li, Kaiyun; Liang, Sen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 387 - 388
• a: 4.809 ± 0.0003 Å
• b: 9.934 ± 0.0006 Å
• c: 22.2437 ± 0.0013 Å
• α: 90°
• β: 90.138 ± 0.008°
• γ: 90°
• Cell volume: 1062.64 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No