Information card for entry 4105890

Structure parameters

• Formula: C20 H22 N2 O2 S
• Calculated formula: C20 H22 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@H](C)C[C@H](CC1)c1ccc(cc1)C#N)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C)C[C@@H](CC1)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: 7.4047 ± 0.0006 Å
• b: 9.5212 ± 0.0009 Å
• c: 13.7988 ± 0.0011 Å
• α: 88.074 ± 0.007°
• β: 76.203 ± 0.007°
• γ: 87.599 ± 0.007°
• Cell volume: 943.66 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No