Information card for entry 4066489

Structure parameters

• Formula: C22 H15 N O2
• Calculated formula: C22 H15 N O2
• SMILES: O(c1ncccc1)c1c2ccccc2ccc1c1ccc(C=O)cc1
• Title of publication: Palladium(II)-CatalyzedOrthoArylation of 2-Phenoxypyridines with Potassium Aryltrifluoroborates via C−H Functionalization
• Authors of publication: Chu, Jean-Ho; Lin, Pi-Shan; Wu, Ming-Jung
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4058
• a: 10.102 ± 0.0003 Å
• b: 13.9441 ± 0.0003 Å
• c: 12.1262 ± 0.0004 Å
• α: 90°
• β: 97.269 ± 0.001°
• γ: 90°
• Cell volume: 1694.41 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No