Information card for entry 7128755

Structure parameters

• Formula: C33 H23 F3 N2 O3 S
• Calculated formula: C33 H23 F3 N2 O3 S
• SMILES: S(=O)(=O)(/N=C1\c2c(O[C@]31C=C([C@]([C@@H]3c1ccccc1)(c1ccccc1)C(F)(F)F)C#N)cccc2)c1ccc(cc1)C
• Title of publication: Generation of zwitterionic trifluoromethyl <i>N</i>-allylic ylides and their use in switchable divergent annulations.
• Authors of publication: Yan, Ru-Jie; Liu, Bao-Xin; Hu, Yuan; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 72
• Pages of publication: 9056 - 9059
• a: 14.8873 ± 0.0003 Å
• b: 14.8873 ± 0.0003 Å
• c: 13.6624 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3028.02 ± 0.12 ų
• Cell temperature: 223 ± 100 K
• Ambient diffraction temperature: 223 ± 100 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No