Information card for entry 4128293

Structure parameters

• Formula: C41 H38 O7
• Calculated formula: C41 H38 O7
• SMILES: O1[C@@H](C[C@H](c2c1cc(OC(=O)C)cc2)c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1.O1[C@H](C[C@@H](c2c1cc(OC(=O)C)cc2)c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1
• Title of publication: Total Synthesis of Caesalpinnone A and Caesalpinflavan B: Evolution of a Concise Strategy.
• Authors of publication: Timmerman, Jacob C.; Sims, Noah J.; Wood, John L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 25
• Pages of publication: 10082 - 10090
• a: 11.2663 ± 0.0005 Å
• b: 12.5159 ± 0.0004 Å
• c: 12.5665 ± 0.0006 Å
• α: 96.867 ± 0.0012°
• β: 105.428 ± 0.0011°
• γ: 104.245 ± 0.0015°
• Cell volume: 1622.81 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No