Information card for entry 4037583

Structure parameters

• Formula: C10 H11 N O3 S
• Calculated formula: C10 H11 N O3 S
• SMILES: c1ccccc1C(=O)C(=O)N=S(C)(C)=O
• Title of publication: I₂/PhI(OAc)₂ Copromoted Amination Reaction: Synthesis of α-Dicarbonylsulfoximine Derivatives by Incorporating an Intact Dimethyl Sulfoxide.
• Authors of publication: Zhao, Peng; Wu, Xia; Geng, Xiao; Wang, Can; Zhou, You; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8322 - 8329
• a: 5.5475 ± 0.0012 Å
• b: 22.29 ± 0.005 Å
• c: 8.951 ± 0.002 Å
• α: 90°
• β: 92.56 ± 0.003°
• γ: 90°
• Cell volume: 1105.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No