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Information card for entry 1555082
Preview
| Coordinates | 1555082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O S2 |
|---|---|
| Calculated formula | C19 H17 N O S2 |
| SMILES | S(C(=C(C(=O)c1ccccc1)c1c(C#N)ccc(c1)C)SC)C |
| 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 | 10.1327 ± 0.001 Å |
| b | 12.0719 ± 0.0014 Å |
| c | 28.967 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3543.3 ± 0.7 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1198 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8505 |
| Diffraction radiation probe | x-ray |
| 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. |
1555082.cif |
| 300101 | 2025-06-17 | cif/1: Fixing Z values and formulae |
1555082.cif |
| 238307 | 2019-11-24 | cif/ Adding structures of 1555081, 1555082 via cif-deposit CGI script. |
1555082.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.