Information card for entry 2005620

Structure parameters

• Chemical name: S-(trans-3-methyloxiran-2-yl)-S-phenyl-N-(p-tolylsulfonyl)sulfoximide
• Formula: C16 H17 N O4 S2
• Calculated formula: C16 H17 N O4 S2
• SMILES: S(=NS(=O)(=O)c1ccc(cc1)C)(=O)([C@@H]1O[C@H]1C)c1ccccc1.S(=NS(=O)(=O)c1ccc(cc1)C)(=O)([C@H]1O[C@@H]1C)c1ccccc1
• Title of publication: A Sulfoximidooxirane
• Authors of publication: Clegg, W.; Elsegood, M. R. J.; Jackson, R. F. W.; Bailey, P. L.; Briggs, A. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2781 - 2783
• a: 16.149 ± 0.008 Å
• b: 12.969 ± 0.008 Å
• c: 17.075 ± 0.009 Å
• α: 90°
• β: 110.59 ± 0.04°
• γ: 90°
• Cell volume: 3348 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.1242
• Weighted residual factors for significantly intense reflections: 0.0967
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No