Information card for entry 7158828

Structure parameters

• Formula: C16 H18 O2 S
• Calculated formula: C16 H18 O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1c(cc(cc1C)C)C
• 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: 8.1266 ± 0.0003 Å
• b: 24.3656 ± 0.0008 Å
• c: 7.7718 ± 0.0002 Å
• α: 90°
• β: 110.298 ± 0.004°
• γ: 90°
• Cell volume: 1443.33 ± 0.09 ų
• Cell temperature: 295.13 ± 0.1 K
• Ambient diffraction temperature: 295.13 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No