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Information card for entry 1550493
Preview
| Coordinates | 1550493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 Cl N O2 S |
|---|---|
| Calculated formula | C20 H20 Cl N O2 S |
| SMILES | S(/C(=C(/NCC=C)c1ccccc1)C(=O)OCC)c1ccc(Cl)cc1 |
| Title of publication | Electrochemical Oxidative C-H/S-H Cross-Coupling between Enamines and Thiophenols with H2 Evolution |
| Authors of publication | Lei, Aiwen; Li, Dan-Dan; Li, Shuaibing; Peng, Chong; Lu, Lijun; Wang , Shengchun; Wang, Pan; Chen, Yi-Hung; Cong, Hengjiang |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 11.5425 ± 0.0005 Å |
| b | 20.2515 ± 0.0009 Å |
| c | 8.2218 ± 0.0004 Å |
| α | 90° |
| β | 92.176 ± 0.002° |
| γ | 90° |
| Cell volume | 1920.48 ± 0.15 Å3 |
| Cell temperature | 253 ± 2 K |
| Ambient diffraction temperature | 253 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213214 (current) | 2019-01-19 | cif/ Adding structures of 1550493 via cif-deposit CGI script. |
1550493.cif |
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Users of the data should acknowledge the original authors of the
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