Information card for entry 4123025

Structure parameters

• Formula: C21 H24 F3 N O
• Calculated formula: C21 H24 F3 N O
• SMILES: FC(F)(F)C(=O)N[C@](c1ccccc1)([C@@](c1ccccc1)(C)C(C)C)C
• Title of publication: Construction of Multiple, Contiguous Quaternary Stereocenters in Acyclic Molecules by Lithiation-Borylation.
• Authors of publication: Watson, Charlotte G.; Balanta, Angelica; Elford, Tim G.; Essafi, Stéphanie; Harvey, Jeremy N.; Aggarwal, Varinder K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141203101453003
• a: 7.6822 ± 0.0002 Å
• b: 13.245 ± 0.0004 Å
• c: 9.5272 ± 0.0003 Å
• α: 90°
• β: 107.126 ± 0.002°
• γ: 90°
• Cell volume: 926.42 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No