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Information card for entry 4034035
Preview
| Coordinates | 4034035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 O2 S |
|---|---|
| Calculated formula | C22 H20 O2 S |
| SMILES | S(C1=C([C@@H]2[C@](OC1)(C=CC(=O)C2)C)c1ccccc1)c1ccccc1.S(C1=C([C@H]2[C@@](OC1)(C=CC(=O)C2)C)c1ccccc1)c1ccccc1 |
| Title of publication | Thioarylative Radical Cyclization of Yne-Dienone. |
| Authors of publication | Mallick, Rajendra K.; Dutta, Shubham; Vanjari, Rajeshwer; Voituriez, Arnaud; Sahoo, Akhila K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 16 |
| Pages of publication | 10509 - 10517 |
| a | 11.189 ± 0.003 Å |
| b | 11.474 ± 0.002 Å |
| c | 14.86 ± 0.003 Å |
| α | 84.479 ± 0.009° |
| β | 87.969 ± 0.01° |
| γ | 77.882 ± 0.009° |
| Cell volume | 1856.4 ± 0.7 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1453 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0631 |
| 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. |
4034035.cif |
| 222595 | 2019-11-04 | cif/ Adding structures of 4034035 via cif-deposit CGI script. |
4034035.cif |
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Users of the data should acknowledge the original authors of the
structural data.