Information card for entry 7153160

Structure parameters

• Formula: C8 H7 F5 O S
• Calculated formula: C8 H7 F5 O S
• SMILES: c1(cc2c(cc1)COC2)S(F)(F)(F)(F)F
• Title of publication: Preparations of SF5- and CF3-substituted arenes utilizing the 7-oxabicyclo[2.2.1]hept-2-ene synthones.
• Authors of publication: Ponomarenko, Maxim V.; Lummer, Katrin; Fokin, Andrey A.; Serguchev, Yurii A.; Bassil, Bassem S.; Röschenthaler, Gerd-Volker
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 8103 - 8112
• a: 12.367 ± 0.003 Å
• b: 9.325 ± 0.002 Å
• c: 7.9104 ± 0.0019 Å
• α: 90°
• β: 96.64 ± 0.013°
• γ: 90°
• Cell volume: 906.1 ± 0.4 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: 0.0349
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No