Information card for entry 7151148

Structure parameters

• Formula: C27 H35 N O10 S
• Calculated formula: C27 H35 N O10 S
• SMILES: C1[C@@H]2[C@@H]([C@H](CN1S(=O)(=O)c1ccc(cc1)C)C(=C)C)[C@@H](C(=O)OC2(C(=O)OCC)C(=O)OCC)C(=O)OCC.C1[C@H]2[C@H]([C@@H](CN1S(=O)(=O)c1ccc(cc1)C)C(=C)C)[C@H](C(=O)OC2(C(=O)OCC)C(=O)OCC)C(=O)OCC
• 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: 11.0618 ± 0.0002 Å
• b: 17.0577 ± 0.0002 Å
• c: 16.0387 ± 0.0002 Å
• α: 90°
• β: 105.509 ± 0.001°
• γ: 90°
• Cell volume: 2916.13 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2425
• Weighted residual factors for all reflections included in the refinement: 0.2724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No