Information card for entry 4035562

Structure parameters

• Formula: C21.95 H33 F2.85 I0.05 O7
• Calculated formula: C21.95 H33 F2.85 I0.05 O7
• SMILES: O1C=C([C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1COC(=O)C(C)(C)C)C(F)(F)F
• Title of publication: Trifluoromethylation of Electron-Rich Alkenyl Iodides with Fluoroform-Derived "Ligandless" CuCF₃.
• Authors of publication: Mestre, Jordi; Lishchynskyi, Anton; Castillón, Sergio; Boutureira, Omar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8150 - 8160
• a: 8.7431 ± 0.0003 Å
• b: 10.3339 ± 0.0003 Å
• c: 26.7833 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419.88 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No