Information card for entry 4034462

Structure parameters

• Formula: C9 H6 F5 N O4
• Calculated formula: C9 H6 F5 N O4
• SMILES: FC(F)(c1ccc(N(=O)=O)cc1)C(O)(O)C(F)(F)F
• Title of publication: Controlling the Cleavage of Carbon-Carbon Bonds To Generate α,α-Difluorobenzyl Carbanions for the Construction of Difluoromethylbenzenes.
• Authors of publication: Khatri, Hari R.; Han, Changho; Luong, Erica; Pan, Xiaoliang; Adam, Amna T.; Alshammari, Maali D.; Shao, Yihan; Colby, David A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11665 - 11675
• a: 16.9833 ± 0.0006 Å
• b: 6.3684 ± 0.0003 Å
• c: 19.2501 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2082.02 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No