Information card for entry 7152290

Structure parameters

• Formula: C13 H14 F2 O3
• Calculated formula: C13 H14 F2 O3
• SMILES: FC(F)(C(=O)OCC)C1(O)CCc2c1cccc2
• 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: 12.556 ± 0.002 Å
• b: 14.418 ± 0.003 Å
• c: 13.45 ± 0.002 Å
• α: 90°
• β: 101.806 ± 0.003°
• γ: 90°
• Cell volume: 2383.4 ± 0.7 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: 0.0894
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No