Information card for entry 4105656

Structure parameters

• Formula: C18 H24 I2 O3
• Calculated formula: C18 H24 I2 O3
• SMILES: c1(c(c(c(cc1[C@@]1(C(=O)[C@H](CCC1)I)C)OC)C(C)C)OC)I
• Title of publication: Enantioselective Total Syntheses of (-)-Taiwaniaquinone H and (-)-Taiwaniaquinol B by Iridium-Catalyzed Borylation and Palladium-Catalyzed Asymmetric α-Arylation
• Authors of publication: Xuebin Liao; Levi M. Stanley; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2088 - 2091
• a: 8.903 ± 0.002 Å
• b: 10.455 ± 0.003 Å
• c: 10.571 ± 0.003 Å
• α: 90°
• β: 92.511 ± 0.004°
• γ: 90°
• Cell volume: 983 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No