Information card for entry 7158754

Structure parameters

• Chemical name: N-(4-bromo-2-nitrophenyl)benzenesulfonamide
• Formula: C12 H9 Br N2 O4 S
• Calculated formula: C12 H9 Br N2 O4 S
• SMILES: Brc1cc(N(=O)=O)c(NS(=O)(=O)c2ccccc2)cc1
• Title of publication: Practical chemoselective aromatic substitution: the synthesis of N-(4-halo-2-nitrophenyl)benzenesulfonamide through the efficient nitration and halogenation of N-phenylbenzenesulfonamide
• Authors of publication: Yu, Xiao; Zhu, Wenjing; Liu, Hongyan; Liu, Yi; Li, Hongshuang; Han, Junfen; Duan, Guiyun; Bai, Zhushuang; Zhang, Pengfei; Xia, Chengcai
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.609 ± 0.006 Å
• b: 8.728 ± 0.005 Å
• c: 29.627 ± 0.017 Å
• α: 90°
• β: 91.652 ± 0.012°
• γ: 90°
• Cell volume: 2742 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No