Information card for entry 4101799

Structure parameters

• Formula: C23 H19 Cl O2
• Calculated formula: C23 H19 Cl O2
• SMILES: Clc1ccc(cc1)/C=C/c1ccccc1[C@](C)(C(=O)O)c1ccccc1
• Title of publication: Pd(II)-Catalyzed Enantioselective C-H Olefination of Diphenylacetic Acids
• Authors of publication: Bing-Feng Shi; Yang-Hui Zhang; Jonathan K. Lam; Dong-Hui Wang; Jin-Quan Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 460 - 461
• a: 8.9623 ± 0.0006 Å
• b: 17.635 ± 0.0013 Å
• c: 12.5098 ± 0.0008 Å
• α: 90°
• β: 105.836 ± 0.004°
• γ: 90°
• Cell volume: 1902.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No