Information card for entry 4022087

Structure parameters

• Formula: C16 H16 F2 N6 O3
• Calculated formula: C16 H16 F2 N6 O3
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@]2(C(C2)(F)F)O1)O)O)N.c1ccccn1
• Title of publication: Addition of Difluorocarbene to 4',5'-Unsaturated Nucleosides: Synthesis and Deoxygenation Reactions of Difluorospirocyclopropane Nucleosides
• Authors of publication: Ireneusz Nowak; Morris J. Robins
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8876 - 8883
• a: 7.2562 ± 0.0011 Å
• b: 11.261 ± 0.002 Å
• c: 20.674 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No