Information card for entry 1553804

Structure parameters

• Formula: C28 H29 I O4 S
• Calculated formula: C28 H29 I O4 S
• SMILES: S(=O)(=O)(c1c(c(oc1CCI)c1ccccc1)c1ccccc1)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.S(=O)(=O)(c1c(c(oc1CCI)c1ccccc1)c1ccccc1)C[C@]12C(=O)C[C@H](CC1)C2(C)C
• Title of publication: A modular approach to highly functionalized 3-sulfonylfurans via conjugate addition of 3-cyclopropylideneprop-2-en-1-ones with sodium sulfinates and sequential 5-endo-trig iodocyclization
• Authors of publication: Miao, Maozhong; Xu, Huaping; Luo, Yi; Jin, Mengchao; Chen, Zhengkai; Xu, Jianfeng; Ren, Hongjun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1824
• a: 12.0087 ± 0.0006 Å
• b: 17.7464 ± 0.0007 Å
• c: 12.6045 ± 0.0007 Å
• α: 90°
• β: 103.892 ± 0.005°
• γ: 90°
• Cell volume: 2607.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0879
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No