Information card for entry 4034838

Structure parameters

• Formula: C20 H15 Br O2
• Calculated formula: C20 H15 Br O2
• SMILES: O(C(=Cc1c(Br)cccc1)Oc1ccccc1)c1ccccc1
• 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: 16.332 ± 0.0007 Å
• b: 5.8285 ± 0.0003 Å
• c: 18.1478 ± 0.0009 Å
• α: 90°
• β: 110.894 ± 0.002°
• γ: 90°
• Cell volume: 1613.91 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No