Information card for entry 4034697

Structure parameters

• Chemical name: 76
• Formula: C19 H13 N O3
• Calculated formula: C19 H15 N O3
• SMILES: O=C1n2c3c(c4c(C1C(=O)OC)cc(cc4)C)cccc3cc2
• 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: 7.704 ± 0.0002 Å
• b: 13.0756 ± 0.0004 Å
• c: 15.2485 ± 0.0004 Å
• α: 90°
• β: 91.757 ± 0.003°
• γ: 90°
• Cell volume: 1535.33 ± 0.07 ų
• Cell temperature: 294.87 ± 0.1 K
• Ambient diffraction temperature: 294.87 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No