Information card for entry 4038180

Structure parameters

• Formula: C22 H14 Br N O2
• Calculated formula: C22 H14 Br N O2
• SMILES: c1(c(c2ccccc2)onc1c1ccccc1C(=O)c1ccccc1)Br
• Title of publication: Synthesis of Dibenzosuberones Bearing an Isoxazole Group via Palladium-Catalyzed Intramolecular C-H/C-Br Bond Cross-Coupling of Ortho-Aroylated 3,5-Diarylisoxazoles.
• Authors of publication: Chao, Tung; Su, Zhe-Hong; Yen, Ko-Wang; Wu, Ming-Jung; Chu, Jean-Ho
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.1968 ± 0.0008 Å
• b: 13.1506 ± 0.0009 Å
• c: 13.4564 ± 0.0011 Å
• α: 90°
• β: 105.042 ± 0.004°
• γ: 90°
• Cell volume: 1742.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No