Information card for entry 1557385

Structure parameters

• Formula: C33 H29 Cl F4 O4 S2
• Calculated formula: C33 H29 Cl F4 O4 S2
• SMILES: S(C1=C([C@H](C=C[C@@]1(C(F)(F)C(=O)c1ccccc1)C)C(F)(F)C(=O)c1ccccc1)COC(=O)c1sc(Cl)cc1)CCCC.S(C1=C([C@@H](C=C[C@]1(C(F)(F)C(=O)c1ccccc1)C)C(F)(F)C(=O)c1ccccc1)COC(=O)c1sc(Cl)cc1)CCCC
• 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: 10.2309 ± 0.0005 Å
• b: 13.2445 ± 0.0005 Å
• c: 13.5012 ± 0.0006 Å
• α: 66.799 ± 0.001°
• β: 70.33 ± 0.001°
• γ: 75.627 ± 0.001°
• Cell volume: 1569.19 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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 significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No