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Information card for entry 1554869
Preview
| Coordinates | 1554869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H19 N O3 S2 |
|---|---|
| Calculated formula | C28 H19 N O3 S2 |
| SMILES | s1c2c(c(cc(OS(=O)(=O)c3ccc(cc3)C)c2cc1c1ccccc1)c1ccccc1)C#N |
| Title of publication | Tandem Thien- and benzannulations of α-alkenoyl-α-alkynyl ketene dithioacetals with cyanoacetates: synthesis of functionalized benzo[b]thiophenes. |
| Authors of publication | Ming, Wenbo; Liu, Xiaocui; Wang, Lianjie; Liu, Jun; Wang, Mang |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 7 |
| Pages of publication | 1746 - 1749 |
| a | 10.443 ± 0.0011 Å |
| b | 11.228 ± 0.0011 Å |
| c | 11.795 ± 0.0011 Å |
| α | 70.186 ± 0.002° |
| β | 87.728 ± 0.002° |
| γ | 65.484 ± 0.002° |
| Cell volume | 1175.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71069 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. |
1554869.cif |
| 238165 | 2019-11-24 | cif/ Adding structures of 1554869 via cif-deposit CGI script. |
1554869.cif |
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Users of the data should acknowledge the original authors of the
structural data.