Information card for entry 4034841

Structure parameters

• Formula: C18 H13 Br N2 O2
• Calculated formula: C18 H13 Br N2 O2
• SMILES: Brc1c(cccc1)C=C(N1C=CC(=O)C=C1)N1C=CC(=O)C=C1
• 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: 8.7051 ± 0.0003 Å
• b: 17.9724 ± 0.0006 Å
• c: 10.7664 ± 0.0004 Å
• α: 90°
• β: 112.431 ± 0.001°
• γ: 90°
• Cell volume: 1556.98 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No