Information card for entry 4033670

Structure parameters

• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• SMILES: O=C1O[C@@H]([C@@H](O)[C@]1(C)C=C)CO
• Title of publication: Photoredox-Catalyzed Stereoselective Radical Reactions to Synthesize Nucleoside Analogues with a C2'-Stereogenic All-Carbon Quaternary Center.
• Authors of publication: Becerril-Jiménez, Fabiola; Lussier, Tommy; Leblanc, Louis; Eymard, Carla; Dostie, Starr; Prévost, Michel; Guindon, Yvan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 5.7431 ± 0.0002 Å
• b: 8.4432 ± 0.0002 Å
• c: 16.6662 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 808.15 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No