Information card for entry 4121244

Structure parameters

• Formula: C20 H20 O3
• Calculated formula: C20 H20 O3
• SMILES: C1(=O)C[C@@H]([C@H](CC1)c1ccccc1)c1ccc(cc1)C(=O)OC.C1(=O)C[C@H]([C@@H](CC1)c1ccccc1)c1ccc(cc1)C(=O)OC
• Title of publication: Catalytic Direct β-Arylation of Simple Ketones with Aryl Iodides
• Authors of publication: Zhongxing Huang; Guangbin Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17747 - 17750
• a: 8.1378 ± 0.0002 Å
• b: 14.7951 ± 0.0005 Å
• c: 27.4098 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3300.13 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No