Information card for entry 2208853

Structure parameters

• Chemical name: (2S)-Methyl 2-[2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]propionate
• Formula: C10 H14 F N3 O6
• Calculated formula: C10 H14 F N3 O6
• SMILES: FC1C(=O)NC(=O)N(C=1)CC(=O)N[C@H](C(=O)OC)C.O
• Title of publication: Methyl (2<i>S</i>)-2-[2-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]propionate monohydrate
• Authors of publication: Ping Yin; Mao-Lin Hu; Jing Xiong; Xiao-Qing Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1745 - o1746
• a: 4.7472 ± 0.0006 Å
• b: 11.2103 ± 0.0014 Å
• c: 25.139 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1337.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes