Information card for entry 4516144

Structure parameters

• Formula: C22 H17 I O3 S
• Calculated formula: C22 H17 I O3 S
• SMILES: c1(ccccc1)S(=O)(=O)C(=C(c1ccccc1)\I)\C(=O)c1ccc(cc1)C
• Title of publication: Metal-Free Synthesis of Functionalized Tetrasubstituted Alkenes by Three-Component Reaction of Alkynes, Iodine, and Sodium Sulfinates.
• Authors of publication: Zhang, Jitan; Liang, Zhenda; Wang, Jun; Guo, Ziyi; Liu, Changqing; Xie, Meihua
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18002 - 18015
• a: 17.286 ± 0.002 Å
• b: 8.3835 ± 0.0011 Å
• c: 14.2909 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No