Information card for entry 1555085

Structure parameters

• Formula: C19 H12 Cl F9 O
• Calculated formula: C19 H10 Cl F9 O
• SMILES: OC/C(=C(c1ccc(Cl)cc1)\c1ccccc1)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F
• 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: 11.543 ± 0.005 Å
• b: 10.4 ± 0.002 Å
• c: 32.618 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3916 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.09 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No