Information card for entry 1555656

Structure parameters

• Formula: C16 H12 Br F3 O
• Calculated formula: C16 H12 Br F3 O
• SMILES: Brc1ccc([C@@]2(O[C@]2(c2ccccc2)C(F)(F)F)C)cc1.Brc1ccc([C@]2(O[C@@]2(c2ccccc2)C(F)(F)F)C)cc1
• Title of publication: Transition-Metal-Free Diastereoselective Epoxidation of Trifluoromethylketones with N-Tosylhydrazones: Access to Tetrasubstituted Trifluoromethylated Oxiranes.
• Authors of publication: Zhu, Chuanle; Chen, Pengquan; Wu, Wanqing; Qi, Chaorong; Ren, Yanwei; Jiang, Huanfeng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4008 - 4011
• a: 15.924 ± 0.003 Å
• b: 5.6656 ± 0.0011 Å
• c: 18.306 ± 0.004 Å
• α: 90°
• β: 114.74 ± 0.03°
• γ: 90°
• Cell volume: 1500 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No