Information card for entry 4037748

Structure parameters

• Formula: C19 H15 F2 N O2
• Calculated formula: C19 H15 F2 N O2
• SMILES: Fc1ccc(c2[nH]c(c(c2)C(=O)OCC)c2ccc(F)cc2)cc1
• Title of publication: Syntheses of Pyrroles, Pyridines, and Ketonitriles via Catalytic Carbopalladation of Dinitriles.
• Authors of publication: Qi, Linjun; Li, Renhao; Yao, Xinrong; Zhen, Qianqian; Ye, Pengqing; Shao, Yinlin; Chen, Jiuxi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.9625 ± 0.0017 Å
• b: 7.5595 ± 0.0014 Å
• c: 23.901 ± 0.004 Å
• α: 90°
• β: 95.83 ± 0.005°
• γ: 90°
• Cell volume: 1611 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No