Information card for entry 4034062

Structure parameters

• Formula: C21 H18 F5 N3 O
• Calculated formula: C21 H18 F5 N3 O
• Title of publication: 2-Amino-5,6-difluorophenyl-1<i>H</i>-pyrazole-Directed Pd^II Catalysis: Arylation of Unactivated β-C(sp³)-H Bonds.
• Authors of publication: Yang, Jinyue; Fu, Xiaopan; Tang, Shibiao; Deng, Kezuan; Zhang, Lili; Yang, Xianjin; Ji, Yafei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10221 - 10236
• a: 9.2336 ± 0.0004 Å
• b: 9.4539 ± 0.0004 Å
• c: 11.6746 ± 0.0006 Å
• α: 81.955 ± 0.001°
• β: 89.103 ± 0.001°
• γ: 82.394 ± 0.001°
• Cell volume: 1000.2 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No