Information card for entry 1514691

Structure parameters

• Formula: C24 H28 F3 N O2
• Calculated formula: C24 H28 F3 N O2
• SMILES: FC(F)(F)c1ccc([C@@H]2[C@H](C[C@H](N(C2)C(=O)OC(C)(C)C)C)c2ccccc2)cc1.FC(F)(F)c1ccc([C@H]2[C@@H](C[C@@H](N(C2)C(=O)OC(C)(C)C)C)c2ccccc2)cc1
• Title of publication: Ligand-controlled β-selective C(sp3)‒H arylation of N-Boc-piperidines
• Authors of publication: Millet, Anthony; Larini, Paolo; Clot, Eric; Baudoin, Olivier
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2241
• a: 9.7796 ± 0.0003 Å
• b: 10.0791 ± 0.0003 Å
• c: 21.9689 ± 0.0005 Å
• α: 90°
• β: 96.101 ± 0.002°
• γ: 90°
• Cell volume: 2153.2 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0227
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No