Information card for entry 7152296

Structure parameters

• Formula: C20 H21 F2 N O2
• Calculated formula: C20 H21 F2 N O2
• SMILES: FC(F)([C@]1(O)CCCc2c1cccc2)C(=O)N[C@@H](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: 8.5802 ± 0.0018 Å
• b: 9.972 ± 0.002 Å
• c: 19.406 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No