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Information card for entry 1555081
Preview
| Coordinates | 1555081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 I N3 S |
|---|---|
| Calculated formula | C17 H12 I N3 S |
| SMILES | Ic1c2c3nc(SC)cc(n3nc2ccc1)c1ccccc1 |
| Title of publication | Oxidant-controlled divergent transformations of 3-aminoindazoles for the synthesis of pyrimido[1,2-b]-indazoles and aromatic nitrile-derived dithioacetals |
| Authors of publication | Zhou, Yao; Lou, Yixian; Wang, Ya; Song, Qiuling |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 3355 |
| a | 4.12 ± 0.0005 Å |
| b | 14.2279 ± 0.0012 Å |
| c | 26.763 ± 0.002 Å |
| α | 90° |
| β | 94.268 ± 0.008° |
| γ | 90° |
| Cell volume | 1564.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555081.cif |
| 238307 | 2019-11-24 | cif/ Adding structures of 1555081, 1555082 via cif-deposit CGI script. |
1555081.cif |
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Users of the data should acknowledge the original authors of the
structural data.