Information card for entry 1503900

Structure parameters

• Formula: C14 H13 F2 N O3 S2
• Calculated formula: C14 H13 F2 N O3 S2
• SMILES: S(=O)(=NS(=O)(=O)c1ccc(cc1)C)(C(F)F)c1ccccc1
• Title of publication: N-Tosyl-S-difluoromethyl-S-phenylsulfoximine: a new difluoromethylation reagent for S-, N-, and C-nucleophiles.
• Authors of publication: Zhang, Wei; Wang, Fei; Hu, Jinbo
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2109 - 2112
• a: 10.0146 ± 0.0011 Å
• b: 9.3156 ± 0.001 Å
• c: 16.9927 ± 0.0019 Å
• α: 90°
• β: 100.27 ± 0.002°
• γ: 90°
• Cell volume: 1559.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No