Information card for entry 7158431

Structure parameters

• Formula: C17 H14 Br N3 O3
• Calculated formula: C17 H14 Br N3 O3
• SMILES: Brc1ccc(cc1)Cn1c(=O)cnc2c(N(=O)=O)c(c(cc12)C)C
• Title of publication: Metal-free regioselective nitration of quinoxalin-2(1<i>H</i>)-ones with <i>tert</i>-butyl nitrite.
• Authors of publication: Li, Yi-Na; Li, Xue-Lin; Wu, Jin-Bo; Jiang, Hong; Liu, Yunmei; Guo, Yu; Zeng, Yao-Fu; Wang, Zhen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 48
• Pages of publication: 10554 - 10559
• a: 21.4559 ± 0.0018 Å
• b: 8.8913 ± 0.0008 Å
• c: 17.8312 ± 0.0016 Å
• α: 90°
• β: 102.21 ± 0.009°
• γ: 90°
• Cell volume: 3324.7 ± 0.5 ų
• Cell temperature: 292.99 ± 0.1 K
• Ambient diffraction temperature: 292.99 ± 0.1 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: 0.1298
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No