Information card for entry 1502220

Structure parameters

• Formula: C11 H10 Cl F O4
• Calculated formula: C11 H10 Cl F O4
• SMILES: OC(=O)[C@]([C@@H](OC(=O)c1ccccc1)C)(Cl)F.OC(=O)[C@@]([C@H](OC(=O)c1ccccc1)C)(Cl)F
• Title of publication: Enantioselective gem-chlorofluorination of active methylene compounds using a chiral spiro oxazoline ligand.
• Authors of publication: Shibatomi, Kazutaka; Narayama, Akira; Soga, Yoshinori; Muto, Tsubasa; Iwasa, Seiji
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2944 - 2947
• a: 8.37 ± 0.0012 Å
• b: 11.7321 ± 0.0019 Å
• c: 12.65 ± 0.002 Å
• α: 84.709 ± 0.011°
• β: 76.761 ± 0.01°
• γ: 81.899 ± 0.009°
• Cell volume: 1194.8 ± 0.3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No