Information card for entry 1564389

Structure parameters

• Common name: (S)-3ca
• Chemical name: 5-cinnamyl-4,5-diphenyl-5H-1,2,3-oxathiazole 2,2-dioxide
• Formula: C23 H19 N O3 S
• Calculated formula: C23 H19 N O3 S
• SMILES: c1(ccccc1)C1=NS(=O)(=O)O[C@]1(c1ccccc1)C/C=C/c1ccccc1
• 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: 9.2466 ± 0.0002 Å
• b: 10.2138 ± 0.0003 Å
• c: 10.4986 ± 0.0003 Å
• α: 90°
• β: 94.584 ± 0.002°
• γ: 90°
• Cell volume: 988.35 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No