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Information card for entry 1542361
Preview
| Coordinates | 1542361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H15 N S2 |
|---|---|
| Calculated formula | C23 H15 N S2 |
| SMILES | s1c2c(cccc2)c2sc3c4ccccc4n(Cc4ccccc4)c3c12 |
| Title of publication | Construction of Heteroacenes with Fused Thiophene and Pyrrole Rings via the Fischer Indolization Reaction. |
| Authors of publication | Irgashev, Roman A.; Karmatsky, Arseny A.; Rusinov, Gennady L.; Charushin, Valery N. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 804 - 807 |
| a | 14.4216 ± 0.0006 Å |
| b | 5.8914 ± 0.0003 Å |
| c | 20.5783 ± 0.001 Å |
| α | 90° |
| β | 100.344 ± 0.004° |
| γ | 90° |
| Cell volume | 1719.99 ± 0.14 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542361.cif |
| 177436 | 2016-03-04 | cif/ Updating files of 1542361 Original log message: Adding full bibliography for 1542361.cif. |
1542361.cif |
| 175676 | 2016-02-04 | cif/ Adding structures of 1542361 via cif-deposit CGI script. |
1542361.cif |
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Users of the data should acknowledge the original authors of the
structural data.