Information card for entry 1542944

Structure parameters

• Formula: C16 H11 F5 O
• Calculated formula: C16 H11 F5 O
• SMILES: c1(c(c(c(c(c1CC1(COc2ccccc12)C)F)F)F)F)F
• Title of publication: Palladium-Catalyzed Domino Heck/Intermolecular C-H Bond Functionalization: Efficient Synthesis of Alkylated Polyfluoroarene Derivatives.
• Authors of publication: Wu, Xin-Xing; Chen, Wen-Long; Shen, Yi; Chen, Si; Xu, Peng-Fei; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1784 - 1787
• a: 22.905 ± 0.004 Å
• b: 7.8263 ± 0.0009 Å
• c: 15.601 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2796.7 ± 0.7 ų
• Cell temperature: 273.77 ± 0.1 K
• Ambient diffraction temperature: 273.77 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.201
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No