Information card for entry 1566175

Structure parameters

• Formula: C17 H17 N O4 S
• Calculated formula: C17 H17 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)[C@H](O[C@@H]1c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Enantioselective N-heterocyclic carbene catalyzed formal [3+2] cycloaddition using α-aroyloxyaldehydes and oxaziridines
• Authors of publication: Kerr, Ryan W.F.; Greenhalgh, Mark D.; Slawin, Alexandra M.Z.; Arnold, Polly L.; Smith, Andrew D.
• Journal of publication: Tetrahedron: Asymmetry
• Year of publication: 2017
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 125 - 134
• a: 9.193 ± 0.002 Å
• b: 7.6493 ± 0.0017 Å
• c: 11.637 ± 0.003 Å
• α: 90°
• β: 108.145 ± 0.005°
• γ: 90°
• Cell volume: 777.6 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0485
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No