Information card for entry 7240121

Structure parameters

• Formula: C17 H13 F3 N2 O2
• Calculated formula: C17 H13 F3 N2 O2
• SMILES: COc1ccc(cc1)C(c1c(=O)n(C)c2c(cc(cc2)F)n1)(F)F
• Title of publication: Photoinitiated decarboxylative C3-difluoroarylmethylation of quinoxalin-2(1H)-ones with potassium 2,2-difluoro-2-arylacetates in water
• Authors of publication: Gao, Yanhui; Zhao, Lulu; Xiang, Tianyi; Li, Pinhua; Wang, Lei
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 10559 - 10568
• a: 7.3548 ± 0.0011 Å
• b: 22.501 ± 0.003 Å
• c: 18.552 ± 0.003 Å
• α: 90°
• β: 93.135 ± 0.003°
• γ: 90°
• Cell volume: 3065.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1032
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No