Information card for entry 4131121

Structure parameters

• Formula: C12 H12 Cl F O2
• Calculated formula: C12 H12 Cl F O2
• SMILES: C1(=O)c2ccccc2[C@@H]([C@H](CCCCl)O1)F
• Title of publication: Enantioselective, Catalytic Fluorolactonization Reactions with a Nucleophilic Fluoride Source.
• Authors of publication: Woerly, Eric M.; Banik, Steven M.; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 42
• Pages of publication: 13858 - 13861
• a: 21.6152 ± 0.0006 Å
• b: 4.3127 ± 0.0001 Å
• c: 14.1504 ± 0.0004 Å
• α: 90°
• β: 123.392 ± 0.0009°
• γ: 90°
• Cell volume: 1101.35 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No