Information card for entry 1545773

Structure parameters

• Formula: C22 H19 F3 O3
• Calculated formula: C22 H19 F3 O3
• SMILES: FC(F)(F)[C@@H]1C(=C[C@@H]([C@H]1C(=O)c1ccccc1)c1ccccc1)C(=O)OCC
• Title of publication: Phosphine-catalyzed Enantioselective [3+2] Cycloadditions of -Substituted Allenoates with β-Perfluoroalkyl Enones
• Authors of publication: Zhang, Junliang; Zhou, Wei; Wang, Hua-Min; Tao, Mengna; Zhu, Chao-Ze; Lin, Tao-Yan
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.7678 ± 0.0002 Å
• b: 10.7305 ± 0.0002 Å
• c: 10.8657 ± 0.0002 Å
• α: 67.757 ± 0.001°
• β: 88.911 ± 0.001°
• γ: 87.411 ± 0.001°
• Cell volume: 945.24 ± 0.03 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No