Information card for entry 7128691

Structure parameters

• Formula: C22 H22 F2 N2 O3 S
• Calculated formula: C22 H22 F2 N2 O3 S
• SMILES: S(=O)(=O)(c1cc(F)cc(F)c1)[C@H]1C[C@H](N([C@@H](c2nc3c(o2)cccc3)CC=C)C)C1
• Title of publication: Strain-release C-C bond cleavage enables the [2,3]-sigmatropic rearrangement of tertiary allylamines.
• Authors of publication: Dai, Rui-Han; Han, Lu; Wang, Qi; Tian, Shi-Kai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 68
• Pages of publication: 8449 - 8451
• a: 10.36756 ± 0.00012 Å
• b: 11.59613 ± 0.00014 Å
• c: 17.36693 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2087.91 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No