Information card for entry 1564390

Structure parameters

• Common name: 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: c1(ccccc1)C1=NS(=O)(=O)O[C@]1(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: 10.0914 ± 0.0004 Å
• b: 10.2497 ± 0.0004 Å
• c: 18.7657 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1941.01 ± 0.13 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 5
• 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: 0.1078
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No