Information card for entry 7120098

Structure parameters

• Formula: C19 H15 Cl F2 O2
• Calculated formula: C19 H15 Cl F2 O2
• SMILES: Clc1cc(C(=O)[C@H](F)C(=C)C)c(cc1)[C@H](F)C(=O)c1ccccc1.Clc1cc(C(=O)[C@@H](F)C(=C)C)c(cc1)[C@@H](F)C(=O)c1ccccc1
• Title of publication: Ag-catalyzed difluorohydration of β-alkynyl ketones for diastereoselective synthesis of 1,5-diconboyl compounds
• Authors of publication: Zhu, Yi-Long; Wang, Ai-Fang; Du, Jian-Yu; Leng, Bo-Rong; Tu, Shu-Jiang; Wang, Decai; Wei, Ping; Hao, Wen-Juan; Jiang, Bo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.6148 ± 0.0008 Å
• b: 10.7588 ± 0.0009 Å
• c: 15.7912 ± 0.0013 Å
• α: 99.78 ± 0.002°
• β: 97.338 ± 0.002°
• γ: 105.44 ± 0.003°
• Cell volume: 1684.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1032
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No