Information card for entry 4123893

Structure parameters

• Formula: C16 H20 O6
• Calculated formula: C16 H20 O6
• SMILES: O=C1O[C@@H]2[C@H]([C@H]1[C@@]1(O)[C@]3([C@@H]2OC(=O)[C@@]23O[C@@H]2C1)C)C(C)(C)C
• Title of publication: Hydromethylation of Unactivated Olefins.
• Authors of publication: Dao, Hai T.; Li, Chao; Michaudel, Quentin; Maxwell, Brad D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8046 - 8049
• a: 7.0153 ± 0.0003 Å
• b: 11.933 ± 0.0005 Å
• c: 17.6064 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.89 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0282
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No