Information card for entry 4105165

Structure parameters

• Formula: C32 H22 O9
• Calculated formula: C32 H22 O9
• SMILES: Oc1cccc2c1C(=O)C1=CC(=O)[C@@](O)([C@@H]3[C@]41[C@]2(O[C@H]3C)Oc1c4ccc2c1C(=O)c1c(C2=O)cc(cc1O)C)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: 12.608 ± 0.003 Å
• b: 14.246 ± 0.003 Å
• c: 28.197 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5064.6 ± 1.9 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: 0.1161
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No