Information card for entry 4121665

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: CC[C@H]1[C@@H]([C@@H](COCc2ccccc2)O[C@H]1O)O
• Title of publication: A General and Enantioselective Approach to Pentoses: A Rapid Synthesis of PSI-6130, the Nucleoside Core of Sofosbuvir.
• Authors of publication: Peifer, Manuel; Berger, Raphaëlle; Shurtleff, Valerie W.; Conrad, Jay C.; Macmillan, David W. C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 16
• Pages of publication: 5900 - 5903
• a: 21.972 ± 0.004 Å
• b: 5.2014 ± 0.001 Å
• c: 12.991 ± 0.002 Å
• α: 90°
• β: 117.393 ± 0.003°
• γ: 90°
• Cell volume: 1318.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No