Information card for entry 4034840

Structure parameters

• Formula: C24 H21 F O6
• Calculated formula: C24 H21 F O6
• SMILES: Fc1ccc2c3c(OC(Oc4cc(OC)cc(OC)c4)=Cc2c1)cc(OC)cc3OC
• 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: 8.8809 ± 0.0007 Å
• b: 9.9983 ± 0.0008 Å
• c: 12.0332 ± 0.001 Å
• α: 93.22 ± 0.003°
• β: 110.773 ± 0.003°
• γ: 94.323 ± 0.003°
• Cell volume: 992.23 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No