Information card for entry 7123072

Structure parameters

• Formula: C14 H17 N O7
• Calculated formula: C14 H17 N O7
• 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: 11.7106 ± 0.0008 Å
• b: 7.763 ± 0.001 Å
• c: 16.584 ± 0.002 Å
• α: 90°
• β: 90.975 ± 0.003°
• γ: 90°
• Cell volume: 1507.4 ± 0.3 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: 0.0812
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No