Information card for entry 7151150

Structure parameters

• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]2[C@H](CC1)CC(=O)O[C@@H]2C.c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]2[C@@H](CC1)CC(=O)O[C@H]2C
• Title of publication: Stereoselective synthesis of 3,4-disubstituted and 3,4,5-trisubstituted piperidines by Lewis acid-catalysed ene cyclisation of 4-aza-1,7-dienes.
• Authors of publication: Walker, Stephen M.; Williams, Jodi T.; Russell, Alexander G.; Kariuki, Benson M.; Snaith, John S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2925 - 2931
• a: 7.6072 ± 0.0003 Å
• b: 12.0948 ± 0.0004 Å
• c: 17.8368 ± 0.0006 Å
• α: 90°
• β: 96.33 ± 0.002°
• γ: 90°
• Cell volume: 1631.12 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No