Information card for entry 4025776

Structure parameters

• Formula: C27 H27 N O5 S
• Calculated formula: C27 H27 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H](c2ccccc2)C(=C(O)C[C@H]1c1ccccc1)C(=O)OCC)c1ccc(cc1)C
• 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: 11.304 ± 0.005 Å
• b: 7.763 ± 0.004 Å
• c: 13.644 ± 0.006 Å
• α: 90°
• β: 99.568 ± 0.005°
• γ: 90°
• Cell volume: 1180.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No