Information card for entry 1519422

Structure parameters

• Formula: C8 H8 F N O4 S
• Calculated formula: C8 H8 F N O4 S
• SMILES: S(=O)(=O)(CCF)c1ccc(N(=O)=O)cc1
• 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: 7.2161 ± 0.0003 Å
• b: 7.3574 ± 0.0003 Å
• c: 9.1736 ± 0.0004 Å
• α: 86.045 ± 0.0012°
• β: 76.993 ± 0.0012°
• γ: 78.266 ± 0.0012°
• Cell volume: 464.49 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No