Information card for entry 4516145

Structure parameters

• Formula: C17 H16 Br I O3 S
• Calculated formula: C17 H16 Br I O3 S
• SMILES: Brc1ccccc1C(/C(=C(c1ccc(cc1)C)\I)S(=O)(=O)C)O
• 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: 8.3914 ± 0.0009 Å
• b: 10.1833 ± 0.0011 Å
• c: 11.436 ± 0.0012 Å
• α: 66.578 ± 0.001°
• β: 82.676 ± 0.001°
• γ: 85.465 ± 0.001°
• Cell volume: 888.96 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No