Information card for entry 4026449

Structure parameters

• Formula: C28 H27 Cl O7
• Calculated formula: C28 H27 Cl O7
• SMILES: Clc1ccc(/C=C/[C@@](O)([C@@](OCc2ccc(OC)cc2)(c2ccccc2)C(=O)OC)C(=O)OC)cc1.Clc1ccc(/C=C/[C@](O)([C@](OCc2ccc(OC)cc2)(c2ccccc2)C(=O)OC)C(=O)OC)cc1
• Title of publication: Diastereoselectivity Switch in Cooperatively Catalyzed Three-Component Reactions of an Aryldiazoacetate, an Alcohol, and a β,γ-Unsaturated α-Keto Ester
• Authors of publication: Jingjing Ji; Xia Zhang; Yingguang Zhu; Yu Qian; Jing Zhou; Liping Yang; Wenhao Hu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5821 - 5824
• a: 7.049 ± 0.0003 Å
• b: 10.2248 ± 0.0004 Å
• c: 17.554 ± 0.0007 Å
• α: 96.555 ± 0.001°
• β: 100.854 ± 0.001°
• γ: 98.834 ± 0.001°
• Cell volume: 1214.41 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No