Information card for entry 7119569

Structure parameters

• Chemical name: tert-butyl(1-methyl-1-oxido-3-oxo-3,4,5,6-tetrahydro-2-thiazin-4-yl)carbamate
• Formula: C10 H18 N2 O4 S
• Calculated formula: C10 H18 N2 O4 S
• SMILES: [S@@]1(=O)(CC[C@H](NC(=O)OC(C)(C)C)C(=O)N=1)C
• Title of publication: Mechanistic investigation of the NH-sulfoximination of sulfide. Evidence for λ(6)-sulfanenitrile intermediates.
• Authors of publication: Lohier, Jean-François; Glachet, Thomas; Marzag, Hamid; Gaumont, Annie-Claude; Reboul, Vincent
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 2064 - 2067
• a: 6.714 ± 0.0003 Å
• b: 6.7632 ± 0.0003 Å
• c: 27.8703 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1265.54 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No