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Information card for entry 7246419
Preview
| Coordinates | 7246419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N O3 S2 |
|---|---|
| Calculated formula | C16 H19 N O3 S2 |
| SMILES | S(C(=S)N1CCCC1)C(C(=O)c1ccccc1)C(=O)OCC |
| Title of publication | Electrochemically driven α-thiocarbamylation via a dehydrocoupling strategy of β-ketoesters with amines and CS2 |
| Authors of publication | Wang, Qian; Meng, Xiu-Jin; Tang, Hai-Tao; Pan, Ying-Ming; Duan, Wen-Gui; He, Mu-Xue |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 7 |
| Pages of publication | 2572 - 2576 |
| a | 11.6432 ± 0.0002 Å |
| b | 16.4149 ± 0.0002 Å |
| c | 9.6857 ± 0.0002 Å |
| α | 90° |
| β | 113.866 ± 0.002° |
| γ | 90° |
| Cell volume | 1692.87 ± 0.06 Å3 |
| Cell temperature | 294.5 ± 0.3 K |
| Ambient diffraction temperature | 294.5 ± 0.3 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1713 |
| Weighted residual factors for all reflections included in the refinement | 0.1736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283369 (current) | 2023-05-05 | cif/ Updating files of 7246419 Original log message: Adding full bibliography for 7246419.cif. |
7246419.cif |
| 281792 | 2023-03-10 | cif/ Adding structures of 7246419 via cif-deposit CGI script. |
7246419.cif |
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Users of the data should acknowledge the original authors of the
structural data.