Information card for entry 7224681

Structure parameters

• Common name: chiral (trifluoromethyl)dihydrofuranone
• Chemical name: (4S,5S)-5-benzoyl-4-phenyl-5-(trifluoromethyl)dihydrofuran-2(3H)-one
• Formula: C18 H12 Cl F3 O3
• Calculated formula: C18 H12 Cl F3 O3
• SMILES: Clc1ccc(C(=O)[C@]2(OC(=O)C[C@H]2c2ccccc2)C(F)(F)F)cc1
• Title of publication: Catalytic cross-benzoin/Michael/acetalization cascade for asymmetric synthesis of trifluoromethylated γ-butyrolactones
• Authors of publication: He, Xiang-Hong; Yang, Lei; Huang, Wei; Zhao, Qian; Pan, Xiao-Li; Jiang, Dao-Feng; Yang, Ming-Cheng; Peng, Cheng; Han, Bo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 34
• Pages of publication: 28960
• a: 7.997 ± 0.003 Å
• b: 11.806 ± 0.004 Å
• c: 17.95 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1694.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No