Information card for entry 4022439

Structure parameters

• Chemical name: 4-(4-Chloro-phenyl)-4-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2-oxo-butyric acid methyl ester
• Formula: C20 H15 Cl O6
• Calculated formula: C20 H15 Cl O6
• Title of publication: Direct Asymmetric Michael Reactions of Cyclic 1,3-Dicarbonyl Compounds and Enamines Catalyzed by Chiral Bisoxazoline-Copper(II) Complexes
• Authors of publication: Nis Halland; Thomas Velgaard; Karl Anker Jørgensen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5067 - 5074
• a: 5.284 ± 0.001 Å
• b: 14.857 ± 0.003 Å
• c: 21.982 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1725.7 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No