Information card for entry 7152293

Structure parameters

• Formula: C15 H20 F2 O3
• Calculated formula: C15 H20 F2 O3
• SMILES: FC(F)(C(=O)OCC)C(O)(CC(C)C)c1ccccc1
• Title of publication: Enantioselective Reformatsky reaction of ethyl iododifluoroacetate with ketones.
• Authors of publication: Fornalczyk, Michal; Singh, Kuldip; Stuart, Alison M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3332 - 3342
• a: 7.953 ± 0.003 Å
• b: 20.19 ± 0.008 Å
• c: 9.179 ± 0.004 Å
• α: 90°
• β: 93.291 ± 0.009°
• γ: 90°
• Cell volume: 1471.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.2035
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No