Information card for entry 1518536

Structure parameters

• Formula: C18 H11 F6 N O3
• Calculated formula: C18 H11 F6 N O3
• SMILES: C1(=O)c2cccc(c2C(CC(=O)OCC)N1c1c(c(c(c(c1F)F)F)F)F)F
• Title of publication: Rh(iii)-catalyzed C‒H olefination of N-pentafluoroaryl benzamides using air as the sole oxidant
• Authors of publication: Lu, Yi; Wang, Huai-Wei; Spangler, Jillian E.; Chen, Kai; Cui, Pei-Pei; Zhao, Yue; Sun, Wei-Yin; Yu, Jin-Quan
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1923
• a: 32.403 ± 0.008 Å
• b: 6.8959 ± 0.0017 Å
• c: 15.25 ± 0.004 Å
• α: 90°
• β: 97.03 ± 0.004°
• γ: 90°
• Cell volume: 3382 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No