Information card for entry 1564325

Structure parameters

• Formula: C12 H13 F3 O4 S
• Calculated formula: C12 H13 F3 O4 S
• SMILES: S(=O)(=O)(OC)/C(=C(\c1ccc(OC)cc1)C(F)(F)F)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: 10.086 ± 0.002 Å
• b: 5.508 ± 0.002 Å
• c: 12.766 ± 0.003 Å
• α: 90°
• β: 108.14 ± 0.03°
• γ: 90°
• Cell volume: 674 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No