Information card for entry 7153227

Structure parameters

• Formula: C8 H8 F2 N2 O3 S
• Calculated formula: C8 H8 F2 N2 O3 S
• SMILES: FC1(F)[C@H](O)CS[C@H]1N1C(=O)NC(=O)C=C1.FC1(F)[C@@H](O)CS[C@@H]1N1C(=O)NC(=O)C=C1
• Title of publication: Synthesis and conformational analysis of d-2'-deoxy-2',2'-difluoro-4'-dihydro-4'-thionucleosides.
• Authors of publication: Zheng, Feng; Fu, Lin; Wang, Renxiao; Qing, Feng-Ling
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 163 - 170
• a: 6.1849 ± 0.0008 Å
• b: 18.082 ± 0.002 Å
• c: 8.9343 ± 0.0011 Å
• α: 90°
• β: 100.122 ± 0.002°
• γ: 90°
• Cell volume: 983.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No