Information card for entry 7119568

Structure parameters

• Chemical name: tert-Butyl(Imino)(methyl)-λ6-sulfanone
• Formula: C5 H13 N O S
• Calculated formula: C5 H13 N O S
• 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: 6.2849 ± 0.0004 Å
• b: 8.8158 ± 0.0005 Å
• c: 6.6483 ± 0.0004 Å
• α: 90°
• β: 96.781 ± 0.003°
• γ: 90°
• Cell volume: 365.78 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No