Information card for entry 4034687

Structure parameters

• Chemical name: y2
• Formula: C19 H15 N O3
• Calculated formula: C19 H15 N O3
• SMILES: O(C(=O)C1c2c(c3c4n(C1=O)ccc4ccc3)cccc2)CC
• Title of publication: Synthesis of seven-membered azepino[3,2,1-hi]indoles via rhodium-catalyzed regioselectively C-H activation/DBU-catalyzed intramolecualr amidation of 7-phenylindoles in one pot.
• Authors of publication: Yuan, Yumeng; Pan, Guoshuai; Zhang, Xiaofeng; Li, Buhong; Xiang, Shengchang; Huang, Qiufeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.1949 ± 0.0005 Å
• b: 8.5852 ± 0.0005 Å
• c: 10.9177 ± 0.0007 Å
• α: 79.529 ± 0.005°
• β: 87.131 ± 0.005°
• γ: 85.915 ± 0.005°
• Cell volume: 752.86 ± 0.08 ų
• Cell temperature: 296.2 ± 0.4 K
• Ambient diffraction temperature: 296.2 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No