Information card for entry 1504045

Structure parameters

• Formula: C18 H14 Cl F3 O2
• Calculated formula: C18 H14 Cl F3 O2
• SMILES: Clc1ccc([C@@]2(OC(=O)[C@@]2(C)c2ccc(cc2)C)C(F)(F)F)cc1
• Title of publication: Enantioselective synthesis of beta-trifluoromethyl-beta-lactones via NHC-catalyzed ketene-ketone cycloaddition reactions.
• Authors of publication: Wang, Xiao-Na; Shao, Pan-Lin; Lv, Hui; Ye, Song
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4029 - 4031
• a: 6.2698 ± 0.0013 Å
• b: 7.4785 ± 0.0015 Å
• c: 17.432 ± 0.004 Å
• α: 90°
• β: 95.01 ± 0.03°
• γ: 90°
• Cell volume: 814.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No