Information card for entry 4025779

Structure parameters

• Formula: C26 H31 N O5 S
• Calculated formula: C26 H31 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H](CC(=C([C@@H]1c1ccccc1)C(=O)OCC)O)C(=C\CC)\C)c1ccc(C)cc1.S(=O)(=O)(N1[C@H](CC(=C([C@H]1c1ccccc1)C(=O)OCC)O)C(=C\CC)\C)c1ccc(C)cc1
• Title of publication: Domino Imino-Aldol-Aza-Michael Reaction: One-Pot Diastereo- and Enantioselective Synthesis of Piperidines
• Authors of publication: Manas K. Ghorai; Sandipan Halder; Raj Kumar Das
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7061 - 7072
• a: 8.179 ± 0.005 Å
• b: 9.871 ± 0.004 Å
• c: 15.334 ± 0.006 Å
• α: 100.443 ± 0.005°
• β: 98.737 ± 0.004°
• γ: 94.167 ± 0.006°
• Cell volume: 1196.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No