Information card for entry 1564326

Structure parameters

• Formula: C14 H17 F3 O3 S
• Calculated formula: C14 H17 F3 O3 S
• SMILES: S(=O)(=O)(OC)/C(=C(/c1ccccc1)C(F)(F)F)C(C)(C)C
• Title of publication: Radical-Mediated Vicinal Addition of Alkoxysulfonyl/Fluorosulfonyl and Trifluoromethyl Groups to Aryl Alkyl Alkynes
• Authors of publication: Dong, Xinrui; Jiang, Wenhua; Hua, Dexiang; Wang, Xiaohui; Xu, Liang; Wu, Xiaoxing
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.8048 ± 0.0003 Å
• b: 12.4774 ± 0.0005 Å
• c: 17.3856 ± 0.0006 Å
• α: 90°
• β: 93.185 ± 0.003°
• γ: 90°
• Cell volume: 1473.87 ± 0.1 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 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 all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No