Information card for entry 1506997

Structure parameters

• Formula: C17 H21 F2 N O4 S
• Calculated formula: C17 H21 F2 N O4 S
• SMILES: S1C[C@H](NC(=O)OC(C)(C)C)C([C@H]1COC(=O)c1ccccc1)(F)F
• Title of publication: Synthesis of new 2',3'-dideoxy-6',6'-difluoro-3'-thionucleoside from gem-difluorohomoallyl alcohol.
• Authors of publication: Wu, Yun-Yun; Zhang, Xingang; Meng, Wei-Dong; Qing, Feng-Ling
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3941 - 3944
• a: 5.321 ± 0.0008 Å
• b: 18.986 ± 0.003 Å
• c: 9.2062 ± 0.0014 Å
• α: 90°
• β: 99.43 ± 0.003°
• γ: 90°
• Cell volume: 917.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No