Information card for entry 7151151

Structure parameters

• Formula: C21 H27 Cl3 N2 O5 S
• Calculated formula: C21 H27 Cl3 N2 O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]([C@@H](CC1)CC(=O)N1C(=O)OCC1)C(=C)C.C(Cl)(Cl)Cl.c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]([C@H](CC1)CC(=O)N1C(=O)OCC1)C(=C)C.C(Cl)(Cl)Cl
• 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: 6.0833 ± 0.0005 Å
• b: 9.5865 ± 0.0007 Å
• c: 22.1903 ± 0.0017 Å
• α: 81.993 ± 0.005°
• β: 86.709 ± 0.005°
• γ: 78.059 ± 0.004°
• Cell volume: 1253.19 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No