Information card for entry 7158827

Structure parameters

• Formula: C15 H11 Br N2
• Calculated formula: C15 H11 Br N2
• SMILES: Brc1cc(c2ccn(n2)c2ccccc2)ccc1
• Title of publication: Copper-catalyzed reactions of α,β-unsaturated N-tosylhydrazones with diaryliodonium salts to construct N-arylpyrazoles and diaryl sulfones
• Authors of publication: Chen, Lianmei; Zhou, Chuang; Li, Jing; Li, Jun; Guo, Xiaoqiang; Kang, Tai-Ran
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.5406 ± 0.0003 Å
• b: 8.3315 ± 0.0005 Å
• c: 27.8631 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1286.2 ± 0.12 ų
• Cell temperature: 292.95 ± 0.1 K
• Ambient diffraction temperature: 292.95 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No