Information card for entry 4025780

Structure parameters

• Formula: C27 H26 Cl N O4 S
• Calculated formula: C27 H26 Cl N O4 S
• SMILES: Clc1ccc(cc1)[C@@H]1N(S(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C(=C(O)C1)C(=O)OCC
• 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: 10.781 ± 0.005 Å
• b: 7.655 ± 0.006 Å
• c: 15.097 ± 0.004 Å
• α: 90°
• β: 104.28 ± 0.005°
• γ: 90°
• Cell volume: 1207.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No