Information card for entry 7204403

Structure parameters

• Formula: C10 H9 F3 O3 S
• Calculated formula: C10 H9 F3 O3 S
• SMILES: S(=O)(/C=C/C(O)(O)C(F)(F)F)c1ccccc1
• Title of publication: ??-Trifluoroacetylvinyl phenyl sulfoxide???synthesis, Diels???Alder reaction and computational study
• Authors of publication: Krasovsky, Arkady L.; Pissarev, Serge A.; Nenajdenko, Valentine G.; Balenkova, Elizabeth S.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 2554
• a: 19.913 ± 0.004 Å
• b: 5.138 ± 0.001 Å
• c: 22.413 ± 0.004 Å
• α: 90°
• β: 90.92 ± 0.03°
• γ: 90°
• Cell volume: 2292.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No