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Information card for entry 7126932
Preview
| Coordinates | 7126932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 N2 O2 S |
|---|---|
| Calculated formula | C21 H16 N2 O2 S |
| SMILES | S(=O)(=O)(/C=C(/n1cnc2ccccc12)c1ccccc1)c1ccccc1 |
| Title of publication | Stereoselective aminosulfonylation of alkynes: an approach to access (Z)-β-amino vinylsulfones. |
| Authors of publication | Ansari, Mohd Yeshab; Swarnkar, Sumedha; Kumar, Atul |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 66 |
| Pages of publication | 9561 - 9564 |
| a | 10.334 ± 0.004 Å |
| b | 10.31 ± 0.004 Å |
| c | 17.381 ± 0.006 Å |
| α | 90° |
| β | 104.83 ± 0.006° |
| γ | 90° |
| Cell volume | 1790.1 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0811 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.866 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126932.cif |
| 255983 | 2020-09-06 | cif/ Updating files of 7126932 Original log message: Adding full bibliography for 7126932.cif. |
7126932.cif |
| 254366 | 2020-07-17 | cif/ Adding structures of 7126932 via cif-deposit CGI script. |
7126932.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.