Information card for entry 4034793

Structure parameters

• Formula: C15 H16 F3 N O4 S
• Calculated formula: C15 H16 F3 N O4 S
• SMILES: S(C(OC(=O)C)(C(=O)c1ccc(cc1)C(F)(F)F)C(=O)NCC)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: 7.4724 ± 0.0006 Å
• b: 24.2647 ± 0.0016 Å
• c: 10.0623 ± 0.0009 Å
• α: 90°
• β: 107.984 ± 0.01°
• γ: 90°
• Cell volume: 1735.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No