Information card for entry 4038283

Structure parameters

• Formula: C15 H8 Br F3 O
• Calculated formula: C15 H8 Br F3 O
• Title of publication: Diastereoselective Synthesis of 1,3-Diyne-Tethered Trifluoromethyl-Cyclopropanes through Sulfur Ylides-Mediated Cyclopropanation/ DBU-Mediated Epimerization Sequence.
• Authors of publication: Chen, Guo-Shu; Yan, Xiaoxue; Chen, Shujie; Mao, Xiang-Yu; Li, Zhao-Dong; Liu, Yunlin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 18.9012 ± 0.0013 Å
• b: 5.7981 ± 0.0003 Å
• c: 26.3242 ± 0.0016 Å
• α: 90°
• β: 108.07 ± 0.005°
• γ: 90°
• Cell volume: 2742.6 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No