Information card for entry 1568760

Structure parameters

• Formula: C19 H22 O5
• Calculated formula: C19 H22 O5
• SMILES: O1C(=O)[C@@H]2C3=C(CC(=O)C[C@@H](C3)C(=C)C)C(=O)[C@@H]3[C@@](O)(C)C[C@H]1[C@H]23
• 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: 6.1878 ± 0.0004 Å
• b: 14.9676 ± 0.0014 Å
• c: 17.511 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.8 ± 0.3 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: 0.0369
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No