Information card for entry 4124884

Structure parameters

• Formula: C22 H27 F N O P
• Calculated formula: C22 H27 F N O P
• SMILES: c1(ccc(cc1)c1cccc2c1n(cc2)P(=O)(C(C)(C)C)C(C)(C)C)F
• Title of publication: Palladium-Catalyzed C-H Arylation of Indoles at the C7 Position.
• Authors of publication: Yang, Youqing; Qiu, Xiaodong; Zhao, Yue; Mu, Yucheng; Shi, Zhuangzhi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 2
• Pages of publication: 495 - 498
• a: 7.771 ± 0.004 Å
• b: 19.1 ± 0.01 Å
• c: 14.003 ± 0.007 Å
• α: 90°
• β: 102.865 ± 0.009°
• γ: 90°
• Cell volume: 2026.2 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No