Information card for entry 7156420

Structure parameters

• Formula: C17 H12 Br N O2
• Calculated formula: C17 H12 Br N O2
• SMILES: Brc1ccc(C(=O)C(=O)c2[nH]c3ccccc3c2C)cc1
• Title of publication: Regioselective N-1 and C-2 diacylation of 3-substituted indoles with arylglyoxal hydrates for the synthesis of indolyl diketones.
• Authors of publication: Pan, Dalong; Chu, Jinpeng; Gao, Xianrui; Wang, Cuiping; Meng, Qingtao; Chi, Haijun; Dong, Yan; Duan, Chunying; Zhang, Zhiqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 6998 - 7003
• a: 11.222 ± 0.009 Å
• b: 10.455 ± 0.008 Å
• c: 13.216 ± 0.01 Å
• α: 90°
• β: 104.726 ± 0.013°
• γ: 90°
• Cell volume: 1500 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No