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Information card for entry 4034794
Preview
| Coordinates | 4034794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 F N O3 S |
|---|---|
| Calculated formula | C16 H18 F N O3 S |
| SMILES | S(/C(=C(OC(=O)C)\C1CC1)C(=O)NCc1ccccc1F)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 | 5.2705 ± 0.0003 Å |
| b | 14.2552 ± 0.0011 Å |
| c | 21.578 ± 0.0015 Å |
| α | 90° |
| β | 91.648 ± 0.006° |
| γ | 90° |
| Cell volume | 1620.53 ± 0.19 Å3 |
| 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 | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034794.cif |
| 226314 | 2019-11-11 | cif/ Adding structures of 4034791, 4034792, 4034793, 4034794, 4034795 via cif-deposit CGI script. |
4034794.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.