Information card for entry 4021563

Structure parameters

• Formula: C22 H30 Cl N O3 S
• Calculated formula: C22 H30 Cl N O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]([C@H](CC1)O)C1(C2CC3CC1CC(C2)C3)Cl.c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]([C@@H](CC1)O)C1(C2CC3CC1CC(C2)C3)Cl
• Title of publication: Synthesis of 3,4-Disubstituted Piperidines by Carbonyl Ene and Prins Cyclizations: Switching between Kinetic and Thermodynamic Control with Brønsted and Lewis Acid Catalysts
• Authors of publication: Jodi T. Williams; Perdip S. Bahia; Benson M. Kariuki; Neil Spencer; Douglas Philp; John S. Snaith
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2460 - 2471
• a: 8.2907 ± 0.0007 Å
• b: 25.267 ± 0.002 Å
• c: 9.8863 ± 0.001 Å
• α: 90°
• β: 92.895 ± 0.007°
• γ: 90°
• Cell volume: 2068.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No