Information card for entry 1566902

Structure parameters

• Formula: C22 H19 F3 O3
• Calculated formula: C22 H19 F3 O3
• SMILES: O=C(OC)[C@]1([C@H](C(=O)c2c(C1)cccc2)CC(F)(F)F)/C=C\c1ccccc1.O=C(OC)[C@@]1([C@@H](C(=O)c2c(C1)cccc2)CC(F)(F)F)/C=C\c1ccccc1
• Title of publication: Radical 1,2,3-Tricarbofunctionalization of α-Vinyl-β-Ketoesters Enabled by Carbon Shift from All-carbon Quaternary Center
• Authors of publication: Zhang, Qi; Chiou, Mong-Feng; Ye, Changqing; Yuan, Xiaobin; Li, Yajun; Bao, Hongli
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 15.1282 ± 0.0019 Å
• b: 11.8989 ± 0.001 Å
• c: 11.623 ± 0.0015 Å
• α: 90°
• β: 111.112 ± 0.015°
• γ: 90°
• Cell volume: 1951.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No