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Information card for entry 7157989
Preview
| Coordinates | 7157989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 Br N2 O4 S |
|---|---|
| Calculated formula | C25 H19 Br N2 O4 S |
| SMILES | Brc1ccc([C@@]2(NC=C(C3=NS(=O)(=O)c4c3cccc4)[C@@H]2c2ccccc2)C(=O)OC)cc1 |
| Title of publication | Organocatalytic asymmetric formal [3 + 2] cycloaddition reaction of isocyanoacetates with saccharin-derived 1-azadienes. |
| Authors of publication | Chang, Li; Zhu, Guang-Yu; Yang, Ting; Zhao, Xiao-Li; Shi, Min; Zhao, Mei-Xin |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 16 |
| Pages of publication | 3687 - 3697 |
| a | 6.7354 ± 0.0001 Å |
| b | 18.2897 ± 0.0002 Å |
| c | 19.0257 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2343.75 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7157989.cif |
| 264940 | 2021-05-05 | cif/ Updating files of 7157989 Original log message: Adding full bibliography for 7157989.cif. |
7157989.cif |
| 263304 | 2021-03-25 | cif/ Adding structures of 7157989 via cif-deposit CGI script. |
7157989.cif |
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Users of the data should acknowledge the original authors of the
structural data.