Information card for entry 4125126

Structure parameters

• Formula: C22 H27 I N O P
• Calculated formula: C22 H27 I N O P
• SMILES: c1cc(ccc1c1ccc2c(c1)n(cc2)P(=O)(C(C)(C)C)C(C)(C)C)I
• Title of publication: Cu-Catalyzed Direct C6-Arylation of Indoles.
• Authors of publication: Yang, Youqing; Li, Ruirui; Zhao, Yue; Zhao, Dongbing; Shi, Zhuangzhi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 28
• Pages of publication: 8734 - 8737
• a: 12.0966 ± 0.0009 Å
• b: 12.7937 ± 0.001 Å
• c: 16.0697 ± 0.0012 Å
• α: 81.918 ± 0.002°
• β: 70.076 ± 0.002°
• γ: 64.935 ± 0.002°
• Cell volume: 2117.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No