Information card for entry 4034691

Structure parameters

• Chemical name: Y2
• Formula: C20 H14 N O5
• Calculated formula: C20 H15 N O5
• SMILES: O(C(=O)c1cc2C(C(=O)n3c4c(c2cc1)cccc4cc3)C(=O)OC)C
• 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: 7.7017 ± 0.0003 Å
• b: 10.8099 ± 0.0005 Å
• c: 11.7377 ± 0.0006 Å
• α: 115.04 ± 0.005°
• β: 102.168 ± 0.004°
• γ: 97.486 ± 0.003°
• Cell volume: 838.48 ± 0.08 ų
• Cell temperature: 296.7 ± 0.17 K
• Ambient diffraction temperature: 296.7 ± 0.17 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: 0.0457
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No