Information card for entry 7213290

Structure parameters

• Chemical name: 7-endo-phenyl-1,2,3,4,6-pentafluoro-4-chloro- -bicyclo[4.1.0]hept-2-ene-5-one
• Formula: C13 H6 Cl F5 O
• Calculated formula: C13 H6 Cl F5 O
• SMILES: [C@@]12(F)C(=C(F)[C@@](F)(Cl)C(=O)[C@]1(F)[C@@H]2c1ccccc1)F.[C@]12(F)C(=C(F)[C@](F)(Cl)C(=O)[C@@]1(F)[C@H]2c1ccccc1)F
• Title of publication: Reactions of polyfluorinated cyclohexadienones with diazoalkanes. Part 1. Formation of cyclopropanes from polyfluorinated cyclohexa-2,4-dienones with diazomethane and phenyldiazomethane
• Authors of publication: Kovtonyuk, Vladimir N.; Kobrina, Ljubov S.; Gatilov, Yurij V.; Bagryanskaya, Irina Yu.; Fröhlich, Roland; Haufe, Günter
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1929
• a: 8.914 ± 0.006 Å
• b: 10.407 ± 0.007 Å
• c: 13.607 ± 0.009 Å
• α: 90°
• β: 95.68 ± 0.05°
• γ: 90°
• Cell volume: 1256.1 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1177
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No