Information card for entry 7106554

Structure parameters

• Chemical name: Ethyl 2-(6,6-bis(trifluoromethylsulfonyl)cyclohex-2-enyl)acetate
• Formula: C12 H14 F6 O6 S2
• Calculated formula: C12 H14 F6 O6 S2
• SMILES: C1(C(CC(=O)OCC)C=CCC1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Title of publication: A regioselective synthesis of poly-substituted aryl triflones through self-promoting three component reaction
• Authors of publication: Hikaru Yanai; Masaya Fujita; Takeo Taguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7245
• a: 8.1916 ± 0.001 Å
• b: 12.7099 ± 0.0016 Å
• c: 16.097 ± 0.002 Å
• α: 90°
• β: 97.767 ± 0.002°
• γ: 90°
• Cell volume: 1660.6 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0385
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No