Information card for entry 7101923

Structure parameters

• Formula: C4 H6 N2 O S
• Calculated formula: C4 H6 N2 O S
• SMILES: S(=O)(c1ncc[nH]1)C
• Title of publication: Factors influencing the selectivity in asymmetric oxidation of sulfides attached to nitrogen containing heterocycles.
• Authors of publication: Seenivasaperumal, Muthu; Federsel, Hans-Jürgen; Ertan, Anne; Szabó, Kálmán J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 21
• Pages of publication: 2187 - 2189
• a: 6.7302 ± 0.0004 Å
• b: 9.0666 ± 0.0006 Å
• c: 9.8149 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 598.91 ± 0.06 ų
• Cell temperature: 293 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: 0.0644
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No