Information card for entry 7128114

Structure parameters

• Formula: C15 H13 F O2
• Calculated formula: C15 H13 F O2
• Title of publication: Pd-Catalysed direct C(sp²)-H fluorination of aromatic ketones: concise access to anacetrapib.
• Authors of publication: Wu, Qiuzi; Mao, Yang-Jie; Zhou, Kun; Wang, Shuang; Chen, Lei; Xu, Zhen-Yuan; Lou, Shao-Jie; Xu, Dan-Qian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 37
• Pages of publication: 4544 - 4547
• a: 8.206 ± 0.0008 Å
• b: 6.9192 ± 0.0006 Å
• c: 22.42 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No