Information card for entry 4126733

Structure parameters

• Formula: C15 H14 O4
• Calculated formula: C15 H14 O4
• SMILES: C1Oc2c(cc3c(c2)C[C@]2(C(=O)CC[C@@H]3C2=O)C)O1
• 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: 22.18 ± 0.004 Å
• b: 7.7699 ± 0.0014 Å
• c: 7.2658 ± 0.0012 Å
• α: 90°
• β: 102.199 ± 0.008°
• γ: 90°
• Cell volume: 1223.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No