Information card for entry 4034839

Structure parameters

• Formula: C22 H17 F O2
• Calculated formula: C22 H17 F O2
• SMILES: Fc1ccc2c3c(OC(=Cc2c1)Oc1ccc(cc1)C)ccc(c3)C
• Title of publication: One-Pot Synthesis of Dibenzo[ b, d]oxepines via Olefinic C-F Bond Functionalization and Intramolecular Pd-Catalyzed C-H Arylation.
• Authors of publication: Ausekle, Elina; Ehlers, Peter; Villinger, Alexander; Langer, Peter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 14195 - 14202
• a: 18.9528 ± 0.0012 Å
• b: 8.6413 ± 0.0004 Å
• c: 20.2208 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3311.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0874
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No