Information card for entry 4123026

Structure parameters

• Formula: C21 H24 F3 N O2
• Calculated formula: C21 H24 F3 N O2
• SMILES: FC(F)(F)C(=O)N[C@@](c1ccccc1)(C)[C@](CC)(C)c1ccc(OC)cc1
• 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: 9.4867 ± 0.0015 Å
• b: 9.7387 ± 0.0015 Å
• c: 20.945 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0339
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No