Information card for entry 4101606

Structure parameters

• Formula: C30 H34 O8
• Calculated formula: C30 H34 O8
• SMILES: O(C1(OC)[C@@H](c2ccc(OC)cc2)[C@H]([C@H]2[C@H](c3ccc(OC)cc3)C(OC)(OC)C=CC2=O)C(=O)C=C1)C
• Title of publication: Enantioselective synthesis of biphenols from 1,4-diketones by traceless central-to-axial chirality exchange.
• Authors of publication: Guo, Fenghai; Konkol, Leah C.; Thomson, Regan J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 1
• Pages of publication: 18 - 20
• a: 10.9098 ± 0.0004 Å
• b: 11.9108 ± 0.0005 Å
• c: 11.298 ± 0.0004 Å
• α: 90°
• β: 113.769 ± 0.002°
• γ: 90°
• Cell volume: 1343.58 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No