Information card for entry 4128292

Structure parameters

• Common name: SI-4
• Formula: C41 H38 O9
• Calculated formula: C41 H38 O9
• SMILES: O=C(O[C@@H]1[C@H](OC2=CC(=O)C=C[C@@]2(O)[C@H]1c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1)C.O=C(O[C@H]1[C@@H](OC2=CC(=O)C=C[C@]2(O)[C@@H]1c1c(OCc2ccccc2)c(ccc1OCc1ccccc1)C1(OCCO1)C)c1ccccc1)C
• 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: 13.151 ± 0.002 Å
• b: 13.717 ± 0.003 Å
• c: 13.813 ± 0.003 Å
• α: 69.601 ± 0.008°
• β: 62.568 ± 0.007°
• γ: 82.672 ± 0.01°
• Cell volume: 2071.3 ± 0.7 ų
• Cell temperature: 221 ± 2 K
• Ambient diffraction temperature: 221.64 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: 0.1848
• Residual factor for significantly intense reflections: 0.1648
• Weighted residual factors for significantly intense reflections: 0.4607
• Weighted residual factors for all reflections included in the refinement: 0.4883
• Goodness-of-fit parameter for all reflections included in the refinement: 2.0909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No