Information card for entry 7128692

Structure parameters

• Formula: C22 H22 F2 N2 O3 S
• Calculated formula: C22 H22 F2 N2 O3 S
• SMILES: S(=O)(=O)([C@H]1C[C@@H](N([C@H](c2oc3c(n2)cccc3)CC=C)C)C1)c1cc(F)cc(F)c1.S(=O)(=O)([C@@H]1C[C@H](N([C@@H](c2oc3c(n2)cccc3)CC=C)C)C1)c1cc(F)cc(F)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: 12.21316 ± 0.00016 Å
• b: 17.3615 ± 0.0002 Å
• c: 10.31999 ± 0.00014 Å
• α: 90°
• β: 98.3484 ± 0.0013°
• γ: 90°
• Cell volume: 2165.05 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No