Information card for entry 4129503

Structure parameters

• Chemical name: 4-benzyl-2-ethyl-1-((4-nitrophenyl)sulfonyl)piperidine
• Formula: C20 H24 N2 O4 S
• Calculated formula: C20 H24 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@H](Cc2ccccc2)CC1)CC)c1ccc(N(=O)=O)cc1
• Title of publication: Catalytic Kinetic Resolution of Disubstituted Piperidines by Enantioselective Acylation: Synthetic Utility and Mechanistic Insights.
• Authors of publication: Wanner, Benedikt; Kreituss, Imants; Gutierrez, Osvaldo; Kozlowski, Marisa C.; Bode, Jeffrey W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 35
• Pages of publication: 11491 - 11497
• a: 8.8603 ± 0.0007 Å
• b: 11.6145 ± 0.0009 Å
• c: 18.4379 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1897.4 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No