Information card for entry 7150983

Structure parameters

• Formula: C21 H25 N O3 S
• Calculated formula: C21 H25 N O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1[C@H](C[C@@H]([C@@H](C1)C(=C)C)O)c1ccccc1
• Title of publication: Stereoselective synthesis of 2,4,5-trisubstituted piperidines by carbonyl ene and Prins cyclisations
• Authors of publication: Cariou, Claire A. M.; Kariuki, Benson M.; Snaith, John S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3337 - 3348
• a: 8.5309 ± 0.0004 Å
• b: 11.6667 ± 0.0006 Å
• c: 20.2195 ± 0.0011 Å
• α: 90°
• β: 100.9 ± 0.004°
• γ: 90°
• Cell volume: 1976.09 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No