Information card for entry 4037272

Structure parameters

• Formula: C21 H20 N2 O4 S2
• Calculated formula: C21 H20 N2 O4 S2
• SMILES: c1(ccccc1)S(c1ccccc1)(=NC(=O)N(C)S(=O)(=O)c1ccc(cc1)C)=O
• Title of publication: Transition-Metal-Catalyzed Hydrosulfoximination and Oxidation Reaction for the Synthesis of Sulfoximine Derivatives.
• Authors of publication: Chen, Zhiyuan; Huang, Jiapian; Wang, Zhijie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9308 - 9314
• a: 11.3423 ± 0.0005 Å
• b: 10.4132 ± 0.0005 Å
• c: 17.944 ± 0.0009 Å
• α: 90°
• β: 104.97 ± 0.005°
• γ: 90°
• Cell volume: 2047.43 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No