Information card for entry 1519420

Structure parameters

• Formula: C17 H17 F O2 S
• Calculated formula: C17 H17 F O2 S
• SMILES: FC(C1S(=O)(=O)CCC1)(c1ccccc1)c1ccccc1
• Title of publication: Can acyclic conformational control be achieved via a sulfur‒fluorine gauche effect?
• Authors of publication: Thiehoff, C.; Holland, M. C.; Daniliuc, C.; Houk, K. N.; Gilmour, R.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3565
• a: 14.663 ± 0.0003 Å
• b: 9.5972 ± 0.0003 Å
• c: 10.7876 ± 0.0004 Å
• α: 90°
• β: 109.646 ± 0.002°
• γ: 90°
• Cell volume: 1429.7 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No