Information card for entry 4105885

Structure parameters

• Formula: C23 H26 N2 O2
• Calculated formula: C23 H26 N2 O2
• SMILES: O(C(=O)N1CC[C@H](C[C@H]1c1ccc(cc1)C#N)c1ccccc1)C(C)(C)C.O(C(=O)N1CC[C@@H](C[C@@H]1c1ccc(cc1)C#N)c1ccccc1)C(C)(C)C
• Title of publication: Highly Diastereoselective Arylations of Substituted Piperidines
• Authors of publication: Stephanie Seel; Tobias Thaler; Keishi Takatsu; Cong Zhang; Hendrik Zipse; Bernd F. Straub; Peter Mayer; Paul Knochel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4774 - 4777
• a: 14.5171 ± 0.0009 Å
• b: 11.6682 ± 0.0008 Å
• c: 12.0141 ± 0.0008 Å
• α: 90°
• β: 98.276 ± 0.007°
• γ: 90°
• Cell volume: 2013.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No