Information card for entry 4072138

Structure parameters

• Formula: C22 H15 N O2
• Calculated formula: C22 H15 N O2
• SMILES: o1nc(cc1c1ccccc1)c1ccccc1c1ccc(cc1)C=O
• Title of publication: Palladium-Catalyzed Arylation and Alkylation of 3,5-Diphenylisoxazole with Boronic Acids via C−H Activation
• Authors of publication: Chu, Jean-Ho; Chen, Chin-Chau; Wu, Ming-Jung
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5173
• a: 10.4372 ± 0.0002 Å
• b: 11.7904 ± 0.0003 Å
• c: 14.1541 ± 0.0004 Å
• α: 76.651 ± 0.001°
• β: 80.236 ± 0.002°
• γ: 87.845 ± 0.001°
• Cell volume: 1670.18 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No