Information card for entry 7155875

Structure parameters

• Chemical name: 4-((fluoromethyl)sulfonyl)-1-phenylbutan-2-one
• Formula: C11 H13 F O3 S
• Calculated formula: C11 H13 F O3 S
• SMILES: C(F)S(=O)(=O)CCC(=O)Cc1ccccc1
• Title of publication: Synthesis of γ-keto sulfones by copper-catalyzed oxidative sulfonylation of tertiary cyclopropanols
• Authors of publication: Konik, Yulia A.; Elek, Gabor Zoltan; Kaabel, Sandra; Järving, Ivar; Lopp, Margus; Kananovich, Dzmitry
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 15.2903 ± 0.0014 Å
• b: 5.0921 ± 0.0004 Å
• c: 16.0912 ± 0.0014 Å
• α: 90°
• β: 115.067 ± 0.011°
• γ: 90°
• Cell volume: 1134.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 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: 0.0701
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No