Information card for entry 4034842

Structure parameters

• Formula: C18 H18 N2 O5
• Calculated formula: C18 H18 N2 O5
• SMILES: O=c1ccn2c(c1)c1ccccc1cc2N1C=CC(=O)C=C1.O.O.O
• 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: 7.7883 ± 0.0004 Å
• b: 11.6157 ± 0.0006 Å
• c: 18.1845 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1645.09 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No