Information card for entry 1552853

Structure parameters

• Formula: C10 H10 N2 O3 S
• Calculated formula: C10 H10 N2 O3 S
• SMILES: s1cccc1C(=O)N1C(=O)NC(C1=O)(C)C
• Title of publication: N-Acyl-5,5-dimethylhydantoin, a New Mild Acyl-Transfer Reagent in Pd Catalysis: Highly Efficient Synthesis of Functionalized Ketones
• Authors of publication: Luo, Zhongfeng; Liu, Tingting; Guo, Weijie; Wang, Zijia; Huang, Jingjun; Zhu, Yulin; Zeng, Zhuo
• Journal of publication: Organic Process Research & Development
• Year of publication: 2018
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 1188
• a: 5.9578 ± 0.0003 Å
• b: 9.7092 ± 0.0005 Å
• c: 10.302 ± 0.0006 Å
• α: 106.092 ± 0.002°
• β: 104.979 ± 0.002°
• γ: 94.998 ± 0.001°
• Cell volume: 544.97 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No