Information card for entry 7226578

Structure parameters

• Formula: C16 H10 Br N3 O3
• Calculated formula: C16 H10 Br N3 O3
• SMILES: Brc1c2c(c(NC(=O)c3ccccc3)c(N(=O)=O)c1)nccc2
• Title of publication: Copper-catalyzed rapid C-H nitration of 8-aminoquinolines by using sodium nitrite as the nitro source under mild conditions
• Authors of publication: Zhu, Xiaolei; Qiao, Li; Ye, Pingping; Ying, Beibei; Xu, Jun; Shen, Chao; Zhang, Peng-Fei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.029 ± 0.003 Å
• b: 9.545 ± 0.003 Å
• c: 17.249 ± 0.005 Å
• α: 90°
• β: 98.859 ± 0.004°
• γ: 90°
• Cell volume: 1468.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No