Information card for entry 4124885

Structure parameters

• Formula: C12 H16 N O P
• Calculated formula: C12 H16 N O P
• SMILES: c1cc2ccccc2n1P(=O)(CC)CC
• 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: 13.9522 ± 0.0013 Å
• b: 7.8417 ± 0.0007 Å
• c: 11.3721 ± 0.001 Å
• α: 90°
• β: 110.787 ± 0.003°
• γ: 90°
• Cell volume: 1163.22 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No