Information card for entry 4105164

Structure parameters

• Formula: C32 H22 O9
• Calculated formula: C32 H22 O9
• SMILES: O=C1C=C2[C@]34[C@H]([C@]1(O)C)[C@H](O[C@]3(Oc1c4ccc3c1C(=O)c1c(C3=O)cc(cc1O)C)c1c(C2=O)c(O)ccc1)C
• Title of publication: Total Synthesis and Biological Evaluation of (+)- and (-)-Bisanthraquinone Antibiotic BE-43472B and Related Compounds
• Authors of publication: K. C. Nicolaou; Jochen Becker; Yee Hwee Lim; Alexandre Lemire; Thomas Neubauer; Ana Montero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 14812 - 14826
• a: 12.657 ± 0.003 Å
• b: 14.294 ± 0.003 Å
• c: 28.298 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5120 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1375
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No