Information card for entry 4105888

Structure parameters

• Formula: C26 H23 F3 N2 O2 S
• Calculated formula: C26 H23 F3 N2 O2 S
• SMILES: S(=O)(=O)(N1CC[C@H](C[C@@H]1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C#N)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@H](C[C@H]1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C#N)c1ccc(cc1)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: 22.4013 ± 0.0009 Å
• b: 14.5197 ± 0.0005 Å
• c: 15.9116 ± 0.0007 Å
• α: 90°
• β: 116.267 ± 0.0019°
• γ: 90°
• Cell volume: 4641 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No