Information card for entry 7244382

Structure parameters

• Formula: C17 H12 N2 O
• Calculated formula: C17 H12 N2 O
• SMILES: o1nc(c(c2ccc(cc2)C#N)c1c1ccccc1)C
• Title of publication: NHC–palladium-catalyzed ionic liquid-accelerated regioselective oxyarylation of alkynes with diaryl ethers
• Authors of publication: Li, Jianxiao; He, Dan; Lin, Zidong; Cen, Liying; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 1983 - 1988
• a: 12.0038 ± 0.0006 Å
• b: 12.5724 ± 0.0006 Å
• c: 8.96 ± 0.0004 Å
• α: 90°
• β: 100.273 ± 0.002°
• γ: 90°
• Cell volume: 1330.54 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No