Information card for entry 4107535

Structure parameters

• Formula: C15 H11 Cl O3
• Calculated formula: C15 H11 Cl O3
• SMILES: Clc1ccc([C@@H]2OC(=O)c3ccccc3OC2)cc1
• Title of publication: Rh-Catalyzed Carbonyl Hydroacylation: An Enantioselective Approach to Lactones
• Authors of publication: Zengming Shen; Hasan A. Khan; Vy M. Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2916 - 2917
• a: 5.9037 ± 0.0006 Å
• b: 12.2672 ± 0.0002 Å
• c: 17.4319 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1262.45 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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 all reflections: 0.062
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No