Information card for entry 1514692

Structure parameters

• Formula: C20 H29 N O2
• Calculated formula: C20 H29 N O2
• SMILES: O(C(C)(C)C)C(=O)N1C[C@@H](c2ccccc2)C[C@@H]2[C@@H]1CCCC2.O(C(C)(C)C)C(=O)N1C[C@H](c2ccccc2)C[C@H]2[C@H]1CCCC2
• 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: 10.7367 ± 0.0008 Å
• b: 11.183 ± 0.0005 Å
• c: 16.106 ± 0.0007 Å
• α: 76.241 ± 0.004°
• β: 75.622 ± 0.005°
• γ: 77.643 ± 0.005°
• Cell volume: 1794.66 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0246
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No