Information card for entry 4022478

Structure parameters

• Formula: C9 H11 F2 N3 O4
• Calculated formula: C9 H10 F2 N3 O4.093
• SMILES: O[C@@H]1C(F)(F)[C@@H](O[C@@H]1n1ccc(nc1=O)N)CO
• Title of publication: 3-Deoxy-3,3-difluoro-D-arabinofuranose: First Stereoselective Synthesis and Application in Preparation of gem-Difluorinated Sugar Nucleosides
• Authors of publication: Xingang Zhang; Hairong Xia; XiCheng Dong; Jing Jin; Wei-Dong Meng; Feng-Ling Qing
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9026 - 9033
• a: 7.9175 ± 0.0008 Å
• b: 19.677 ± 0.002 Å
• c: 6.93 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1079.67 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No