Information card for entry 4126732

Structure parameters

• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• SMILES: c12ccccc1[C@H]1C(=O)[C@](C2)(C)C(=O)C[C@@H]1c1ccccc1
• 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: 8.9278 ± 0.0002 Å
• b: 8.9278 ± 0.0002 Å
• c: 16.4399 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1134.8 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No