Information card for entry 1507600

Structure parameters

• Formula: C17 H23 N O3 S
• Calculated formula: C17 H23 N O3 S
• SMILES: S(=O)(=O)(N1CC(=C(C(=O)C1)C)C(C)(C)C)c1ccc(cc1)C
• Title of publication: A Single Step Approach to Piperidines via Ni-Catalyzed β-Carbon Elimination.
• Authors of publication: Kumar, Puneet; Louie, Janis
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2026 - 2029
• a: 8.7602 ± 0.0013 Å
• b: 19.148 ± 0.003 Å
• c: 10.7909 ± 0.0016 Å
• α: 90°
• β: 110.824 ± 0.011°
• γ: 90°
• Cell volume: 1691.8 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No