Information card for entry 1564386

Structure parameters

• Common name: (rac)-3aa
• Chemical name: (E)-5-(hex-2-en-1-yl)-4,5-diphenyl-5H-1,2,3-oxathiazole-2,2,-dioxide
• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S1(=O)(=O)OC(C(=N1)c1ccccc1)(c1ccccc1)C/C=C/CCC
• Title of publication: The Pd-catalysed asymmetric allylic alkylation reactions of sulfamidate imines
• Authors of publication: Pham, Quoc Hoang; Tague, Andrew James; Richardson, Christopher; Hyland, Christopher James Timothy; Pyne, Stephen G.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.9169 ± 0.0003 Å
• b: 10.0932 ± 0.0003 Å
• c: 10.9734 ± 0.0004 Å
• α: 82.217 ± 0.003°
• β: 83.123 ± 0.003°
• γ: 67.004 ± 0.003°
• Cell volume: 898.33 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No