Information card for entry 4038138

Structure parameters

• Formula: C12 H15 N O4 S
• Calculated formula: C12 H15 N O4 S
• SMILES: C(=O)(C(C(=O)OC)=S(C)(C)=O)Nc1ccccc1
• Title of publication: Pd/C-Catalyzed Carbonylative Synthesis of α-Carbonyl-α'-Amide Sulfoxonium Ylides from Azides.
• Authors of publication: Yuan, Yang; Chen, Bo; Zhang, Youcan; Wu, Xiao-Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 15.8628 ± 0.0009 Å
• b: 10.9634 ± 0.0006 Å
• c: 16.5749 ± 0.0009 Å
• α: 90°
• β: 117.617 ± 0.0019°
• γ: 90°
• Cell volume: 2554.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No