Information card for entry 4129745

Structure parameters

• Formula: C16 H16 O
• Calculated formula: C16 H16 O
• SMILES: C1Cc2ccccc2[C@@H]1c1ccc(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: 7.6454 ± 0.0004 Å
• b: 5.5106 ± 0.0003 Å
• c: 14.2743 ± 0.0007 Å
• α: 90°
• β: 91.93 ± 0.002°
• γ: 90°
• Cell volume: 601.05 ± 0.05 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: 0.0297
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No