Information card for entry 2232464

Structure parameters

• Chemical name: [(2<i>R</i>,3<i>S</i>,5<i>R</i>)-3-Acetoxy-5-(5-formyl-2,4-dioxo-1,2,3,4- tetrahydropyrimidin-1-yl)-2,3,4,5-tetrahydrofuran-2-yl]methyl acetate
• Formula: C14 H16 N2 O8
• Calculated formula: C14 H16 N2 O8
• SMILES: O([C@H]1C[C@@H](O[C@@H]1COC(=O)C)N1C(=O)NC(=O)C(=C1)C=O)C(=O)C
• Title of publication: [(2<i>R</i>,3<i>S</i>,5<i>R</i>)-3-Acetoxy-5-(5-formyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,3,4,5-tetrahydrofuran-2-yl]methyl acetate
• Authors of publication: Jia, Xue-Fei; Liu, Nan; Fang, Liang-Liang; Zhang, Xin-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2951 - o2952
• a: 15.5268 ± 0.0018 Å
• b: 29.977 ± 0.004 Å
• c: 6.6207 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3081.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes