Information card for entry 4026012

Structure parameters

• Formula: C17 H18 N2 O8
• Calculated formula: C17 H18 N2 O8
• SMILES: c1(cc(=O)c2c(nc(=O)n(c2)[C@H]2C[C@@H]([C@@H](COC(=O)C)O2)OC(=O)C)o1)C
• Title of publication: Tandem Reactions Leading to Bicyclic Pyrimidine Nucleosides and Benzopyran-4-ones
• Authors of publication: Xuesen Fan; Yangyang Wang; Yingying Qu; Haiyun Xu; Yan He; Xinying Zhang; Jianji Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 982 - 985
• a: 9.4955 ± 0.001 Å
• b: 6.7112 ± 0.0007 Å
• c: 13.9717 ± 0.0015 Å
• α: 90°
• β: 100.821 ± 0.001°
• γ: 90°
• Cell volume: 874.53 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No