Information card for entry 4022969

Structure parameters

• Formula: C10 H13 N5 O3
• Calculated formula: C10 H13 N5 O3
• SMILES: Nc1ncnc2n([C@@H]3O[C@@H]([C@H](O)C3)CO)cnc12
• Title of publication: Deoxygenative [1,2]-Hydride Shift Rearrangements in Nucleoside and Sugar Chemistry: Analogy with the [1,2]-Electron Shift in the Deoxygenation of Ribonucleotides by Ribonucleotide Reductase
• Authors of publication: Morris J. Robins; Ireneusz Nowak; Stanislaw F. Wnuk; Fritz Hansske; Danuta Madej
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8216 - 8221
• a: 7.698 ± 0.0012 Å
• b: 10.0638 ± 0.0015 Å
• c: 14.166 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1097.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No