Information card for entry 7155422

Structure parameters

• Formula: C15 H19 I2 N O2 S
• Calculated formula: C15 H19 I2 N O2 S
• SMILES: IC1=C(I)CC(N1S(=O)(=O)c1ccc(cc1)C)C(C)(C)C
• Title of publication: Hypervalent iodine-triggered transformation of homopropargyl sulfonamides into dihalo-2,3-dihydropyrroles.
• Authors of publication: Wang, Ruijia; OuYang, Yuejun; Xu, Chonghui; Yi, Niannian; Jiang, Jun; Deng, Wei; Zeng, Zebing; Xiang, Jiannan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 796 - 800
• a: 9.5678 ± 0.0005 Å
• b: 12.3013 ± 0.0007 Å
• c: 15.5374 ± 0.0009 Å
• α: 90°
• β: 101.71 ± 0.001°
• γ: 90°
• Cell volume: 1790.64 ± 0.17 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No