Information card for entry 4128883

Structure parameters

• Formula: C19 H17 F3 O2
• Calculated formula: C19 H17 F3 O2
• SMILES: FC(F)(F)c1cc([C@@]2(C(=O)CCCC2)c2ccc(O)cc2)ccc1
• Title of publication: Catalytic Enantioselective House-Meinwald Rearrangement: Efficient Construction of All-Carbon Quaternary Stereocenters.
• Authors of publication: Ma, Dengke; Miao, Chun-Bao; Sun, Jianwei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 35
• Pages of publication: 13783 - 13787
• a: 9.81945 ± 0.0001 Å
• b: 10.42071 ± 0.00011 Å
• c: 15.41623 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.48 ± 0.03 ų
• Cell temperature: 100.2 ± 0.4 K
• Ambient diffraction temperature: 100.2 ± 0.4 K
• Number of distinct elements: 4
• 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: 0.022
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No