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Information card for entry 1555876
Preview
| Coordinates | 1555876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | SJY-005 |
|---|---|
| Formula | C19 H17 Br O2 S |
| Calculated formula | C19 H17 Br O2 S |
| SMILES | Brc1ccc(C2=C(C(CS2)c2ccccc2)C(=O)OCC)cc1 |
| Title of publication | Regioselective Synthesis of Dihydrothiophenes and Thiophenes via the Rhodium-Catalyzed Transannulation of 1,2,3-Thiadiazoles with Alkenes. |
| Authors of publication | Son, Jeong-Yu; Kim, Jonghye; Han, Sang Hoon; Kim, Sung Hong; Lee, Phil Ho |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 20 |
| Pages of publication | 5408 - 5411 |
| a | 14.8765 ± 0.0006 Å |
| b | 9.6372 ± 0.0004 Å |
| c | 24.3534 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3491.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0998 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| 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. |
1555876.cif |
| 239201 | 2019-11-24 | cif/ Adding structures of 1555876 via cif-deposit CGI script. |
1555876.cif |
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Users of the data should acknowledge the original authors of the
structural data.