Information card for entry 4037893

Structure parameters

• Formula: C14 H9 Br N2 O S
• Calculated formula: C14 H9 Br N2 O S
• SMILES: Brc1c2c(nccc2)c(NC(=O)c2sccc2)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: 4.908 ± 0.0002 Å
• b: 14.0311 ± 0.0005 Å
• c: 18.5729 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1279.02 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.96 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No