Information card for entry 7104241

Structure parameters

• Formula: C9 H9 F3 N2 O3 S
• Calculated formula: C9 H9 F3 N2 O3 S
• SMILES: S1C[C@H](C(F)(F)[C@@H]1N1C(=O)NC(=O)C(F)=C1)CO
• Title of publication: Stereoselective Reformatskii-Claisen rearrangement: synthesis of 2',3'-dideoxy-6',6'-difluoro-2'-thionucleosides.
• Authors of publication: Zheng, Feng; Zhang, Xingang; Qing, Feng-Ling
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 1505 - 1507
• a: 6.9183 ± 0.0006 Å
• b: 9.8313 ± 0.0009 Å
• c: 8.2669 ± 0.0008 Å
• α: 90°
• β: 100.809 ± 0.002°
• γ: 90°
• Cell volume: 552.3 ± 0.09 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: 0.0349
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No