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Information card for entry 4036342
Preview
| Coordinates | 4036342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 Cl N3 S |
|---|---|
| Calculated formula | C15 H10 Cl N3 S |
| SMILES | c1c(C)ccc2nc(c(n12)SC#N)c1cc(ccc1)Cl |
| Title of publication | Catalyst-Free Regioselective C-3 Thiocyanation of Imidazopyridines. |
| Authors of publication | Yang, Daoshan; Yan, Kelu; Wei, Wei; Li, Guoqing; Lu, Shenglei; Zhao, Caixia; Tian, Laijin; Wang, Hua |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 11073 - 11079 |
| a | 9.173 ± 0.0015 Å |
| b | 11.6089 ± 0.0019 Å |
| c | 13.862 ± 0.002 Å |
| α | 111.106 ± 0.002° |
| β | 90.784 ± 0.003° |
| γ | 95.671 ± 0.003° |
| Cell volume | 1368.4 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234577 (current) | 2019-11-23 | cif/ Adding structures of 4036342 via cif-deposit CGI script. |
4036342.cif |
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Users of the data should acknowledge the original authors of the
structural data.