Information card for entry 7150986

Structure parameters

• Formula: C21 H25 N O3 S
• Calculated formula: C21 H25 N O3 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@H](O)[C@@H](C1)C=C)Cc1ccccc1)c1ccc(cc1)C
• 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: 9.6771 ± 0.0012 Å
• b: 8.3153 ± 0.0012 Å
• c: 12.6634 ± 0.0017 Å
• α: 90°
• β: 103.075 ± 0.007°
• γ: 90°
• Cell volume: 992.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No