Information card for entry 1555084

Structure parameters

• Formula: C26 H16 F9 N O4
• Calculated formula: C26 H16 F9 N O4
• SMILES: N(=O)(=O)c1ccc(C(=O)OCC(=C(c2ccccc2)c2ccccc2)C(F)(C(F)(F)C(F)(F)C(F)(F)F)F)cc1
• Title of publication: Synthesis of tri-substituted allyl alcohols via a copper/iron co-catalyzed cascade perfluoroalkylation/rearrangement of aryl propynyl ethers
• Authors of publication: He, Wei; Yu, Jipan; Wang, Dawei; Ran, Guoxia; Xia, Xiao-Feng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3575
• a: 6.1329 ± 0.0008 Å
• b: 40.065 ± 0.005 Å
• c: 10.6098 ± 0.0015 Å
• α: 90°
• β: 103.811 ± 0.004°
• γ: 90°
• Cell volume: 2531.6 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.195
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2449
• Weighted residual factors for all reflections included in the refinement: 0.304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No