Information card for entry 4107762

Structure parameters

• Formula: C19 H22 O3
• Calculated formula: C19 H21 O3
• SMILES: O=C1CC(C)(C)[C@H]2C[C@](OCc3ccccc3)(C(=O)[C@@H]12)C=C
• Title of publication: Palladium-Catalyzed Diastereo- and Enantioselective Wagner-Meerwein Shift: Control of Absolute Stereochemistry in the C-C Bond Migration Event
• Authors of publication: Barry M. Trost; Jia Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6231 - 6242
• a: 6.4945 ± 0.0009 Å
• b: 14.4 ± 0.002 Å
• c: 16.979 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587.9 ± 0.4 ų
• Cell temperature: 126 K
• Ambient diffraction temperature: 126 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: 0.0425
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No