Information card for entry 1564388

Structure parameters

• Common name: (S,S)-3fa
• Chemical name: (E)-5-(1,3-diphenylallyl)-4,5-diphenyl-5H-1,2,3-oxathiazole-2,2-dioxide
• Formula: C33 H31 N O4 S
• Calculated formula: C33 H31 N O4 S
• SMILES: S1(=O)(=O)O[C@](C(=N1)c1ccccc1)(c1ccccc1)[C@H](c1ccccc1)/C=C/c1ccccc1.O1CCCC1
• 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: 9.0008 ± 0.0002 Å
• b: 15.0151 ± 0.0003 Å
• c: 10.6877 ± 0.0002 Å
• α: 90°
• β: 107.229 ± 0.002°
• γ: 90°
• Cell volume: 1379.61 ± 0.05 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No