Information card for entry 1568755

Structure parameters

• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: O=C1[C@]23C(=C4[C@@H]5[C@H]1[C@](O)(C[C@@H]5OC4=O)C)C[C@H](C[C@@]2(C#N)C3)C(=C)C
• 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: 10.105 ± 0.002 Å
• b: 8.9547 ± 0.0018 Å
• c: 10.215 ± 0.002 Å
• α: 90°
• β: 110.038 ± 0.01°
• γ: 90°
• Cell volume: 868.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No