Information card for entry 4037895

Structure parameters

• Formula: C18 H15 Br2 N3 O
• Calculated formula: C18 H15 Br2 N3 O
• SMILES: Brc1c2cccnc2c(NC(=O)c2ccc(N(C)C)c(Br)c2)cc1
• Title of publication: Copper-Catalyzed Electrochemical Selective Bromination Of 8-Aminoquinoline Amide Using NH4Br as the Brominating Reagent.
• Authors of publication: Yang, Xiang; Yang, Qi-Liang; Wang, Xiang-Yang; Xu, Haohan; Mei, Tian-Sheng; Huang, Yan; Fang, Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.1864 ± 0.0002 Å
• b: 9.8229 ± 0.0003 Å
• c: 10.8563 ± 0.0003 Å
• α: 94.816 ± 0.001°
• β: 96.61 ± 0.001°
• γ: 103.827 ± 0.001°
• Cell volume: 836.43 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No