Information card for entry 4125229

Structure parameters

• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: O([C@@](C)(CC)c1ccc2ccccc2c1)C(=O)C
• Title of publication: Stereospecific Cross Couplings To Set Benzylic, All-Carbon Quaternary Stereocenters in High Enantiopurity.
• Authors of publication: Zhou, Qi; Cobb, Kelsey M.; Tan, Tianyu; Watson, Mary P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12057 - 12060
• a: 21.7695 ± 0.0007 Å
• b: 5.8807 ± 0.0002 Å
• c: 10.4637 ± 0.0003 Å
• α: 90°
• β: 97.282 ± 0.002°
• γ: 90°
• Cell volume: 1328.76 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No