Information card for entry 4021562

Structure parameters

• Formula: C15 H21 N O3 S
• Calculated formula: C15 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](O)CC1)C(=C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]([C@@H](O)CC1)C(=C)C)c1ccc(cc1)C
• 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: 12.314 ± 0.009 Å
• b: 5.395 ± 0.004 Å
• c: 23.491 ± 0.009 Å
• α: 90°
• β: 99.5 ± 0.05°
• γ: 90°
• Cell volume: 1539.1 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No