Information card for entry 4034795

Structure parameters

• Formula: C15 H17 N O3 S
• Calculated formula: C15 H17 N O3 S
• SMILES: S([C@H](C(=O)N(C(=O)C)c1ccccc1)C(=O)C1CC1)C
• Title of publication: Amide Bond Formation Assisted by Vicinal Alkylthio Migration in Enaminones: Metal- and CO-Free Synthesis of α,β-Unsaturated Amides.
• Authors of publication: Liu, Zhuqing; Huang, Fei; Wu, Ping; Wang, Quannan; Yu, Zhengkun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5731 - 5750
• a: 5.4695 ± 0.0015 Å
• b: 7.8263 ± 0.0016 Å
• c: 17.704 ± 0.003 Å
• α: 90°
• β: 94.45 ± 0.02°
• γ: 90°
• Cell volume: 755.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No