Information card for entry 1549854

Structure parameters

• Formula: C18 H13 F3 N2 O4
• Calculated formula: C18 H13 F3 N2 O4
• SMILES: FC(F)(F)c1cccc(C(c2ccc(N(=O)=O)c(c2)C#N)C(=O)OCC)c1
• Title of publication: Transition metal-free direct dehydrogenative arylation of activated C(sp³)-H bonds: synthetic ambit and DFT reactivity predictions.
• Authors of publication: Lovato, Kaitlyn; Guo, Lirong; Xu, Qing-Long; Liu, Fengting; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László; Gao, Hongyin
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 41
• Pages of publication: 7992 - 7999
• a: 18.29 ± 0.002 Å
• b: 10.7507 ± 0.0014 Å
• c: 9.233 ± 0.0012 Å
• α: 90°
• β: 98.659 ± 0.002°
• γ: 90°
• Cell volume: 1794.8 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No