Information card for entry 4034692

Structure parameters

• Chemical name: 116
• Formula: C18 H12 F N O3
• Calculated formula: C18 H12 F N O3
• SMILES: O(C(=O)C1c2c(c3c4n(C1=O)ccc4cc(F)c3)cccc2)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: 7.5278 ± 0.0005 Å
• b: 7.5377 ± 0.0005 Å
• c: 13.1321 ± 0.0006 Å
• α: 98.873 ± 0.004°
• β: 94.769 ± 0.005°
• γ: 106.281 ± 0.006°
• Cell volume: 700.4 ± 0.08 ų
• Cell temperature: 295.11 ± 0.1 K
• Ambient diffraction temperature: 295.11 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No