Information card for entry 7154109

Structure parameters

• Chemical name: (S)-1-(6-chloro-2,2-dioxido-3,4-dihydrobenzo[e][1,2,3]oxathiazin-4-yl)propan-2-one
• Formula: C10 H10 Cl N O4 S
• Calculated formula: C10 H10 Cl N O4 S
• SMILES: c1(ccc2c(c1)[C@H](CC(=O)C)NS(=O)(=O)O2)Cl
• Title of publication: A highly enantioselective and regioselective organocatalytic direct Mannich reaction of methyl alkyl ketones with cyclic imines benzo[e][1,2,3]oxathiazine 2,2-dioxides.
• Authors of publication: Wang, You-Qing; Cui, Xiao-Yu; Ren, Yuan-Yuan; Zhang, Yongna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 9101 - 9104
• a: 7.3279 ± 0.0009 Å
• b: 14.173 ± 0.0017 Å
• c: 22.626 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2349.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No