Information card for entry 4129748

Structure parameters

• Formula: C17 H18 O
• Calculated formula: C17 H18 O
• SMILES: [C@@H]1(c2ccccc2CCC1)c1ccc(cc1)OC
• Title of publication: Cobalt-Catalyzed Enantioselective Hydrogenation of Minimally Functionalized Alkenes: Isotopic Labeling Provides Insight into the Origin of Stereoselectivity and Alkene Insertion Preferences.
• Authors of publication: Friedfeld, Max R.; Shevlin, Michael; Margulieux, Grant W.; Campeau, Louis-Charles; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3314 - 3324
• a: 5.4967 ± 0.0001 Å
• b: 8.2618 ± 0.0002 Å
• c: 28.2779 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.17 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No