Information card for entry 4125228

Structure parameters

• Formula: C25 H29 N O
• Calculated formula: C25 H29 N O
• SMILES: O=C(N(CC)CC)c1ccc([C@@](c2cc3ccccc3cc2)(C)CC)cc1
• 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: 8.1727 ± 0.0003 Å
• b: 12.9877 ± 0.0005 Å
• c: 19.1341 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.98 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No