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Information card for entry 4032444
Preview
| Coordinates | 4032444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3ak |
|---|---|
| Formula | C15 H11 N O2 S |
| Calculated formula | C15 H11 N O2 S |
| SMILES | S1c2c(C=C[C@@H]1c1cc(N(=O)=O)ccc1)cccc2 |
| Title of publication | Catalytic Enantioselective Synthesis of 3,4-Unsubstituted Thiochromenes through Sulfa-Michael/Julia-Kocienski Olefination Cascade Reaction. |
| Authors of publication | Simlandy, Amit Kumar; Mukherjee, Santanu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 9 |
| Pages of publication | 4851 - 4858 |
| a | 6.9573 ± 0.0007 Å |
| b | 13.1585 ± 0.0013 Å |
| c | 13.8579 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1268.7 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| 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. |
4032444.cif |
| 197462 | 2017-06-05 | cif/ Updating files of 4032444 Original log message: Adding full bibliography for 4032444.cif. |
4032444.cif |
| 195595 | 2017-04-20 | cif/ Adding structures of 4032444 via cif-deposit CGI script. |
4032444.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.