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Information card for entry 4030342
Preview
| Coordinates | 4030342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 N4 S |
|---|---|
| Calculated formula | C20 H14 N4 S |
| SMILES | S1N(c2ccccc2)C2=Nc3ccccc3N2C\1=N\c1ccccc1 |
| Title of publication | A one-pot multistep cyclization yielding thiadiazoloimidazole derivatives |
| Authors of publication | Samanta, Debabrata; Rana, Anup; Bats, Jan W.; Schmittel, Michael |
| Journal of publication | Beilstein Journal of Organic Chemistry |
| Year of publication | 2014 |
| Journal volume | 10 |
| Pages of publication | 2989 |
| a | 11.9769 ± 0.0012 Å |
| b | 6.797 ± 0.0007 Å |
| c | 19.8608 ± 0.0019 Å |
| α | 90° |
| β | 90.491 ± 0.002° |
| γ | 90° |
| Cell volume | 1616.7 ± 0.3 Å3 |
| Cell temperature | 186 ± 2 K |
| Ambient diffraction temperature | 186 ± 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 | 0.1359 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030342.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030342.cif |
| 128789 | 2014-12-17 | cif/ Adding structures of 4030342 via cif-deposit CGI script. |
4030342.cif |
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Users of the data should acknowledge the original authors of the
structural data.