Information card for entry 7158397

Structure parameters

• Formula: C20 H18 F2 O7 S2
• Calculated formula: C20 H18 F2 O7 S2
• Title of publication: Chemical synthesis of 4'-thio and 4'-sulfinyl pyrimidine nucleoside analogues.
• Authors of publication: Guinan, Mieke; Huang, Ningwu; Hawes, Chris S.; Lima, Marcelo A.; Smith, Mark; Miller, Gavin J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 1401 - 1406
• a: 5.4744 ± 0.0003 Å
• b: 17.602 ± 0.0011 Å
• c: 21.4574 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2067.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No