Information card for entry 4038284

Structure parameters

• Formula: C22 H13 Br F3 N O2
• Calculated formula: C22 H13 Br F3 N O2
• 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: 7.3293 ± 0.0013 Å
• b: 14.6561 ± 0.0014 Å
• c: 18.0368 ± 0.0011 Å
• α: 89.593 ± 0.007°
• β: 79.654 ± 0.013°
• γ: 86.612 ± 0.012°
• Cell volume: 1902.6 ± 0.4 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2049
• Residual factor for significantly intense reflections: 0.1485
• Weighted residual factors for significantly intense reflections: 0.392
• Weighted residual factors for all reflections included in the refinement: 0.4268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.338
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No