Information card for entry 4111331

Structure parameters

• Formula: C20 H19 N O4 S
• Calculated formula: C20 H19 N O4 S
• SMILES: S1c2ccc(cc2[C@H](O)[C@H]([C@@H]1c1ccccc1)C(=O)N1C(=O)OCC1)C
• Title of publication: Cascade Michael-Aldol Reactions Promoted by Hydrogen Bonding Mediated Catalysis
• Authors of publication: Liansuo Zu; Jian Wang; Hao Li; Hexin Xie; Wei Jiang; Wei Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1036 - 1037
• a: 8.8496 ± 0.0006 Å
• b: 10.7161 ± 0.0006 Å
• c: 19.1133 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No