Information card for entry 4022479

Structure parameters

• Formula: C19 H18 F2 O3 S
• Calculated formula: C19 H18 F2 O3 S
• SMILES: S1[C@H](C(F)(F)[C@H](OCc2ccccc2)C1)COC(=O)c1ccccc1
• 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: 12.253 ± 0.008 Å
• b: 5.482 ± 0.004 Å
• c: 14.256 ± 0.012 Å
• α: 90°
• β: 112.583 ± 0.013°
• γ: 90°
• Cell volume: 884.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No