Information card for entry 7213291

Structure parameters

• Formula: C13 H6 Cl F5 O
• Calculated formula: C13 H6 Cl F5 O
• SMILES: C1(=O)[C@@](F)(Cl)C(=C(F)[C@]2(F)[C@@]1(F)[C@@H]2c1ccccc1)F.C1(=O)[C@](F)(Cl)C(=C(F)[C@@]2(F)[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: 11.205 ± 0.001 Å
• b: 13.755 ± 0.001 Å
• c: 7.725 ± 0.001 Å
• α: 90°
• β: 91.28 ± 0.01°
• γ: 90°
• Cell volume: 1190.3 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No