Information card for entry 4026572

Structure parameters

• Formula: C19 H18 Cl N O3
• Calculated formula: C19 H18 Cl N O3
• SMILES: [C@H]1(C(=O)c2ccccc2N1C(=O)C)[C@H](c1cc(ccc1)Cl)CCO
• Title of publication: Organocatalytic Asymmetric Michael Addition of 1-Acetylindolin-3-ones to α,β-Unsaturated Aldehydes: Synthesis of 2-Substituted Indolin-3-ones
• Authors of publication: Yao-Zong Liu; Jie Zhang; Peng-Fei Xu; Yong-Chun Luo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7551 - 7555
• a: 8.112 ± 0.011 Å
• b: 12.822 ± 0.019 Å
• c: 16.77 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1744 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1578
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No