Information card for entry 4021565

Structure parameters

• Formula: C27 H29 N O3 S
• Calculated formula: C27 H29 N O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]([C@@H](CC1)O)/C(=C\c1ccccc1)Cc1ccccc1.c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]([C@H](CC1)O)/C(=C\c1ccccc1)Cc1ccccc1
• 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: 37.0373 ± 0.0005 Å
• b: 8.1352 ± 0.0001 Å
• c: 17.3169 ± 0.0003 Å
• α: 90°
• β: 112.948 ± 0.001°
• γ: 90°
• Cell volume: 4804.75 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No