Information card for entry 8101907

Structure parameters

• Chemical name: 2(R)-(5-fluorouracil-1-yl)acetyl-2-phenylglycin dimethylformamide monosolvate
• Formula: C17 H19 F N4 O6
• Calculated formula: C17 H19 F N4 O6
• SMILES: FC1C(=O)NC(=O)N(C=1)CC(=O)NC(C(=O)O)c1ccccc1.O=CN(C)C
• Title of publication: Crystal structure of 2(R)-(5-fluorouracil-1-yl)acetyl-2-phenylglycin dimethylformamide solvate, C~14~H~12~FN~3~O~5~ · C~3~H~7~NO
• Authors of publication: Hu, M.-L.; Yin, P.; Xiong, J.; Yuan, J.-X.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 39 - 40
• a: 5.2042 ± 0.0005 Å
• b: 21.778 ± 0.002 Å
• c: 16.932 ± 0.0017 Å
• α: 90°
• β: 101.165 ± 0.002°
• γ: 90°
• Cell volume: 1882.7 ± 0.3 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: 0.0974
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No