Information card for entry 7128597

Structure parameters

• Formula: C16 H17 F N2 O2 S2
• Calculated formula: C16 H17 F N2 O2 S2
• SMILES: FC1(CN(S(=O)(=O)c2ccc(cc2)C)N=C(C1)c1sccc1)C
• Title of publication: Accessing novel fluorinated heterocycles with the hypervalent fluoroiodane reagent by solution and mechanochemical synthesis.
• Authors of publication: Riley, William; Jones, Andrew C.; Singh, Kuldip; Browne, Duncan L.; Stuart, Alison M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 60
• Pages of publication: 7406 - 7409
• a: 20.185 ± 0.003 Å
• b: 20.185 ± 0.003 Å
• c: 21.625 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7630 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No