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Information card for entry 7157986
Preview
| Coordinates | 7157986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 Cl N2 S |
|---|---|
| Calculated formula | C24 H17 Cl N2 S |
| SMILES | S(CC(=C\c1ccc(Cl)cc1)\C#N)c1c2ccccc2[nH]c1c1ccccc1 |
| Title of publication | Iodine-catalyzed thioallylation of indoles using Bunte salts prepared from Baylis-Hillman bromides. |
| Authors of publication | Gupta, Prince Kumar; Yadav, Arvind Kumar; Sharma, Anup Kumar; Singh, Krishna Nand |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 15 |
| Pages of publication | 3484 - 3488 |
| a | 9.2203 ± 0.0003 Å |
| b | 15.9604 ± 0.0005 Å |
| c | 13.5514 ± 0.0004 Å |
| α | 90° |
| β | 97.921 ± 0.001° |
| γ | 90° |
| Cell volume | 1975.19 ± 0.11 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157986.cif |
| 264965 | 2021-05-05 | cif/ Updating files of 7157986 Original log message: Adding full bibliography for 7157986.cif. |
7157986.cif |
| 263213 | 2021-03-21 | cif/ Adding structures of 7157986 via cif-deposit CGI script. |
7157986.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.