Information card for entry 7155618

Structure parameters

• Formula: C18 H17 Br F2 O
• Calculated formula: C18 H17 Br F2 O
• Title of publication: Two-step Conversion of Carboxylic Esters into Distally Fluorinated Ketones via Ring Cleavage of Cyclopropanol Intermediates: Application of Sulfinate Salts as Fluoroalkylating Reagents
• Authors of publication: Konik, Yulia A.; Kudrjashova, Marina; Konrad, Nele; Kaabel, Sandra; Järving, Ivar; Lopp, Margus; Kananovich, Dzmitry
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 34.5876 ± 0.0004 Å
• b: 9.19962 ± 0.0001 Å
• c: 4.92247 ± 0.00005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.29 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No