Information card for entry 7160547

Structure parameters

• Formula: C16 H15 I O2 S
• Calculated formula: C16 H15 I O2 S
• Title of publication: Metal-free iodosulfonylation of alkynes to access (<i>E</i>)-β-iodovinyl sulfones in water.
• Authors of publication: Peng, Guiting; Wei, Fang; Bai, Jiang; Ding, Haixin; Yu, Xin; Xiao, Qiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 5301 - 5306
• a: 5.5284 ± 0.0003 Å
• b: 9.1429 ± 0.0004 Å
• c: 31.8213 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1608.43 ± 0.14 ų
• Cell temperature: 655 ± 2 K
• Ambient diffraction temperature: 655 K
• Number of distinct elements: 5
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No