Information card for entry 4021566

Structure parameters

• Formula: C16 H25 Cl N O3.5 S
• Calculated formula: C16 H25 Cl N O3.5 S
• 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: 11.702 ± 0.007 Å
• b: 19.771 ± 0.011 Å
• c: 8.26 ± 0.003 Å
• α: 91.731 ± 0.007°
• β: 94.46 ± 0.02°
• γ: 78.626 ± 0.009°
• Cell volume: 1867.6 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No