Information card for entry 4034686

Structure parameters

• Chemical name: Y2
• Formula: C31 H22 N O3
• Calculated formula: C30 H22 N2 O3
• SMILES: O(C(=O)C1c2c(c3c4n(C1=O)ccc4ccc3)ccc(N(c1ccccc1)c1ccccc1)c2)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: 8.9419 ± 0.0003 Å
• b: 28.4755 ± 0.0006 Å
• c: 9.9467 ± 0.0003 Å
• α: 90°
• β: 116.669 ± 0.004°
• γ: 90°
• Cell volume: 2263.24 ± 0.14 ų
• Cell temperature: 294.53 ± 0.1 K
• Ambient diffraction temperature: 294.53 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No