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Information card for entry 7126888
Preview
| Coordinates | 7126888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 Br N O2 S |
|---|---|
| Calculated formula | C20 H16 Br N O2 S |
| SMILES | Brc1ccc([C@H](CC2=NS(=O)(=O)c3c2cccc3)C#CC2CC2)cc1 |
| Title of publication | Enantioselective zinc-mediated conjugate alkynylation of saccharin-derived 1-aza-butadienes. |
| Authors of publication | Blay, Gonzalo; Castilla, Alvaro; Sanz, David; Sanz-Marco, Amparo; Vila, Carlos; Muñoz, M Carmen; Pedro, José R |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 66 |
| Pages of publication | 9461 - 9464 |
| a | 7.4286 ± 0.0004 Å |
| b | 7.2641 ± 0.0003 Å |
| c | 17.1612 ± 0.0008 Å |
| α | 90° |
| β | 96.473 ± 0.002° |
| γ | 90° |
| Cell volume | 920.15 ± 0.08 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0791 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 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. |
7126888.cif |
| 255984 | 2020-09-06 | cif/ Updating files of 7126888 Original log message: Adding full bibliography for 7126888.cif. |
7126888.cif |
| 254256 | 2020-07-14 | cif/ Adding structures of 7126888 via cif-deposit CGI script. |
7126888.cif |
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Users of the data should acknowledge the original authors of the
structural data.