Information card for entry 4034791

Structure parameters

• Formula: C15 H17 N O3 S
• Calculated formula: C15 H17 N O3 S
• SMILES: S(/C(=C(OC(=O)C)\c1ccccc1)C(=O)NCC=C)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: 9.6013 ± 0.0004 Å
• b: 15.5775 ± 0.0006 Å
• c: 20.8542 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3119 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No