Information card for entry 4025777

Structure parameters

• Formula: C27 H26 N2 O7 S
• Calculated formula: C27 H26 N2 O7 S
• SMILES: S(=O)(=O)(N1[C@H](CC(=C(C(=O)OCC)[C@H]1c1ccccc1)O)c1ccc(N(=O)=O)cc1)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: 7.801 ± 0.005 Å
• b: 12.547 ± 0.006 Å
• c: 25.089 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2456 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No