Information card for entry 1570763

Structure parameters

• Formula: C22 H15 N O3 S
• Calculated formula: C22 H15 N O3 S
• SMILES: S1(=O)(=O)n2c(c3c1cccc3)c(c1cc(ccc1c2=O)C)c1ccccc1
• Title of publication: Electrochemical cascade migratory <i>versus ortho</i>-cyclization of 2-alkynylbenzenesulfonamides.
• Authors of publication: Shi, Zhaojiang; Dong, Shicheng; Liu, Ting; Wang, Wei-Zhen; Li, Nan; Yuan, Yaofeng; Zhu, Jun; Ye, Ke-Yin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 2827 - 2832
• a: 10.854 ± 0.005 Å
• b: 10.173 ± 0.005 Å
• c: 16.146 ± 0.007 Å
• α: 90°
• β: 95.651 ± 0.014°
• γ: 90°
• Cell volume: 1774.1 ± 1.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No