Information card for entry 7107760

Structure parameters

• Formula: C13 H16 N2 O9
• Calculated formula: C13 H16 N2 O9
• SMILES: O([C@H]1[C@H]2O[C@@H]([C@H]1OC(=O)C)[C@H](O)C1N2C(=O)NC(=O)C=1)C(=O)C.O
• Title of publication: An Efficient Synthetic Approach to 6,5' (<i>S</i>) and 6,5' (<i>R</i>) - Cyclouridine
• Authors of publication: Christopher S. Theile; Larry W. McLaughlin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5587
• a: 9.549 ± 0.007 Å
• b: 7.829 ± 0.005 Å
• c: 10.026 ± 0.007 Å
• α: 90°
• β: 108.14 ± 0.007°
• γ: 90°
• Cell volume: 712.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0998
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No