Information card for entry 4125487

Structure parameters

• Formula: C10 H9 F2 N O2
• Calculated formula: C10 H9 F2 N O2
• SMILES: FC1(F)c2ccccc2C(=O)NC1OC
• Title of publication: Experimental and Theoretical Studies on Rhodium-Catalyzed Coupling of Benzamides with 2,2-Difluorovinyl Tosylate: Diverse Synthesis of Fluorinated Heterocycles.
• Authors of publication: Wu, Jia-Qiang; Zhang, Shang-Shi; Gao, Hui; Qi, Zisong; Zhou, Chu-Jun; Ji, Wei-Wei; Liu, Yao; Chen, Yunyun; Li, Qingjiang; Li, Xingwei; Wang, Honggen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.53896 ± 0.00015 Å
• b: 7.57923 ± 0.00011 Å
• c: 20.9318 ± 0.0003 Å
• α: 90°
• β: 95.3562 ± 0.0012°
• γ: 90°
• Cell volume: 1822.63 ± 0.04 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No