Information card for entry 1553819

Structure parameters

• Formula: C25 H26 F3 N O5
• Calculated formula: C25 H26 F3 N O5
• SMILES: FC(F)(F)C(=C(C)C)[C@H]1ON(c2ccccc2)[C@@H](c2ccccc2)C(C1)(C(=O)OC)C(=O)OC.FC(F)(F)C(=C(C)C)[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2)C(C1)(C(=O)OC)C(=O)OC
• Title of publication: Efficient trifluoromethylation via the cyclopropanation of allenes and subsequent C‒C bond cleavage
• Authors of publication: Tang, Yang; Yu, Qiong; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1762
• a: 14.9433 ± 0.0006 Å
• b: 9.3141 ± 0.0004 Å
• c: 17.6377 ± 0.0006 Å
• α: 90°
• β: 102.36 ± 0.001°
• γ: 90°
• Cell volume: 2397.98 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No