Information card for entry 4105884

Structure parameters

• Formula: C18 H24 N2 O2
• Calculated formula: C18 H24 N2 O2
• SMILES: O(C(=O)N1CC[C@@H](C[C@@H]1c1cc(ccc1)C#N)C)C(C)(C)C.O(C(=O)N1CC[C@H](C[C@H]1c1cc(ccc1)C#N)C)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: 6.3135 ± 0.0004 Å
• b: 10.2813 ± 0.001 Å
• c: 13.8719 ± 0.001 Å
• α: 76.283 ± 0.007°
• β: 85.876 ± 0.006°
• γ: 77.838 ± 0.007°
• Cell volume: 854.9 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0887
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No