Information card for entry 4126735

Structure parameters

• Formula: C20 H19 Br O2
• Calculated formula: C20 H19 Br O2
• SMILES: Brc1c(CC2(C(=O)CC(c3ccccc3)CC2=O)C)cccc1
• Title of publication: Enantioselective Palladium-Catalyzed Intramolecular α-Arylative Desymmetrization of 1,3-Diketones.
• Authors of publication: Zhu, Chendan; Wang, Dingyi; Zhao, Yue; Sun, Wei-Yin; Shi, Zhuangzhi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.925 ± 0.01 Å
• b: 10.932 ± 0.009 Å
• c: 12.059 ± 0.009 Å
• α: 90°
• β: 106.14 ± 0.02°
• γ: 90°
• Cell volume: 1763 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1794
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.2801
• Weighted residual factors for all reflections included in the refinement: 0.3242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No