Information card for entry 7159523

Structure parameters

• Formula: C25 H22 Cl I N2 O4 S
• Calculated formula: C25 H22 Cl I N2 O4 S
• SMILES: Ic1c(C(=O)OC2(CN(S(=O)(=O)c3ccc(cc3)C)N=C(C2)c2ccc(Cl)cc2)C)cccc1
• Title of publication: PhI(OAc)₂-mediated aminoacyloxylation of β,γ-unsaturated hydrazones using Togni reagent II as an acyloxyl precursor.
• Authors of publication: Jiang, Dong-Fang; Qi, Zhenjie; Li, Dengfeng; Wen, Si-Miaomiao; Liu, Zhao; Hao, Wen-Juan; Jiang, Bo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 6757 - 6761
• a: 8.3871 ± 0.0011 Å
• b: 16.0084 ± 0.0017 Å
• c: 19.711 ± 0.0019 Å
• α: 90°
• β: 106.856 ± 0.003°
• γ: 90°
• Cell volume: 2532.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1158
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No