Information card for entry 4034461

Structure parameters

• Formula: C9 H6 F5 N O4
• Calculated formula: C9 H6 F5 N O4
• SMILES: c1(cc(ccc1)N(=O)=O)C(C(C(F)(F)F)(O)O)(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: 19.343 ± 0.003 Å
• b: 9.986 ± 0.0009 Å
• c: 12.0587 ± 0.0013 Å
• α: 90°
• β: 108.317 ± 0.008°
• γ: 90°
• Cell volume: 2211.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1159
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No