Information card for entry 1557384

Structure parameters

• Formula: C17 H18 F2 O2 S
• Calculated formula: C17 H18 F2 O2 S
• SMILES: S(C1=C(C=C[C@H]2O[C@@](O)(c3ccccc3)C(F)(F)[C@@]12C)C)C.S(C1=C(C=C[C@@H]2O[C@](O)(c3ccccc3)C(F)(F)[C@]12C)C)C
• Title of publication: Dearomatization of aryl sulfoxides: a switch between mono- and dual-difluoroalkylation
• Authors of publication: Huang, Xin; Zhang, Yage; Liang, Weijian; Zhang, Qifeng; Zhan, Yaling; Kong, Lichun; Peng, Bo
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 3048 - 3053
• a: 8.497 ± 0.003 Å
• b: 13.357 ± 0.005 Å
• c: 13.775 ± 0.005 Å
• α: 90°
• β: 85.689 ± 0.014°
• γ: 90°
• Cell volume: 1559 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No