Information card for entry 7123071

Structure parameters

• Formula: C11 H11 N O4
• Calculated formula: C11 H11 N O4
• Title of publication: Pd(II)-catalyzed decarboxylative meta-C‒H difluoromethylation
• Authors of publication: Zhao, Huaxing; Ma, Guobin; Xie, Xiaojuan; Wang, yong; Hao, Jian; Wan, Wen
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.6352 ± 0.0006 Å
• b: 5.1542 ± 0.0009 Å
• c: 19.245 ± 0.001 Å
• α: 90°
• β: 90.491 ± 0.006°
• γ: 90°
• Cell volume: 1054.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No