Information card for entry 7128756

Structure parameters

• Formula: C33 H23 F3 N2 O2 S2
• Calculated formula: C33 H23 F3 N2 O2 S2
• SMILES: S(=O)(=O)(N1[C@@H](/C(=C(\c2ccccc2)C(F)(F)F)C#N)[C@H](c2ccccc2)c2sc3c(c12)cccc3)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: 11.71838 ± 0.00015 Å
• b: 13.40753 ± 0.00016 Å
• c: 18.3196 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2878.28 ± 0.06 ų
• Cell temperature: 204 ± 6 K
• Ambient diffraction temperature: 204 ± 6 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No