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Information card for entry 1554933
Preview
| Coordinates | 1554933.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H8 N2 S |
|---|---|
| Calculated formula | C10 H8 N2 S |
| SMILES | s1c2n(nc(c2)C)c2c1cccc2 |
| Title of publication | Pd-Catalyzed intramolecular C‒H activation and C‒S formation to synthesize pyrazolo[5,1-b]benzothiazoles without an additional oxidant |
| Authors of publication | Peng, Yingyuan; He, Qian; Zhang, Xiaofei; Yang, Chunhao |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3234 |
| a | 15.971 ± 0.004 Å |
| b | 4.2214 ± 0.0011 Å |
| c | 13.319 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 898 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238219 (current) | 2019-11-24 | cif/ Adding structures of 1554933 via cif-deposit CGI script. |
1554933.cif |
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