Information card for entry 7153159

Structure parameters

• Formula: C10 H7 F5 O S
• Calculated formula: C10 H7 F5 O S
• SMILES: S(c1ccc2ccccc2c1O)(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: 6.337 ± 0.003 Å
• b: 10.385 ± 0.005 Å
• c: 15.832 ± 0.008 Å
• α: 96.304 ± 0.011°
• β: 90.56 ± 0.011°
• γ: 99.26 ± 0.011°
• Cell volume: 1021.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No