Information card for entry 1568758

Structure parameters

• Formula: C19 H32 O9
• Calculated formula: C19 H32 O9
• SMILES: O1C(=O)[C@@H]2[C@]34C[C@H](C[C@@]3(O)C[C@H]4C(=O)[C@H]3[C@@H]2[C@@H]1C[C@]3(O)C)[C@H](CO)C.O.O.O
• Title of publication: Total synthesis of (-)-scabrolide A and (-)-yonarolide.
• Authors of publication: Hafeman, Nicholas J.; Loskot, Steven A.; Reimann, Christopher E.; Pritchett, Beau P.; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4745 - 4758
• a: 9.0245 ± 0.0013 Å
• b: 13.383 ± 0.002 Å
• c: 16.329 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1972.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0315
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No