Information card for entry 4032749

Structure parameters

• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• SMILES: S(=O)(=O)(N1CC(=CC1=O)Cc1ccccc1)c1ccc(C)cc1
• Title of publication: Palladium-Catalyzed Intermolecular Oxidative Cyclization of Allyltosylamides with AcOH: Assembly of 3-Pyrrolin-2-ones.
• Authors of publication: Huang, Jiuzhong; Zheng, Jia; Wu, Wanqing; Li, Jianxiao; Ma, Zhiqiang; Ren, Yanwei; Jiang, Huanfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8191 - 8198
• a: 16.89 ± 0.003 Å
• b: 8.0184 ± 0.0016 Å
• c: 11.924 ± 0.002 Å
• α: 90°
• β: 94.97 ± 0.03°
• γ: 90°
• Cell volume: 1608.8 ± 0.5 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: 0.1192
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No