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Information card for entry 1554356
Preview
| Coordinates | 1554356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 N S2 |
|---|---|
| Calculated formula | C14 H11 N S2 |
| SMILES | S1c2c(N(Cc3ccccc3)C1=S)cccc2 |
| Title of publication | Green carbon disulfide surrogateviaa combination of potassium sulfide and chloroform for benzothiazine-thione and benzothiazole-thione construction |
| Authors of publication | Tan, Wei; Wang, Cuihong; Jiang, Xuefeng |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 15 |
| Pages of publication | 2390 |
| a | 7.2615 ± 0.0001 Å |
| b | 11.8328 ± 0.0002 Å |
| c | 14.2292 ± 0.0003 Å |
| α | 90° |
| β | 94.546 ± 0.002° |
| γ | 90° |
| Cell volume | 1218.78 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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 |
|---|---|---|---|
| 237153 (current) | 2019-11-24 | cif/ Adding structures of 1554356, 1554357 via cif-deposit CGI script. |
1554356.cif |
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