Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554886
Preview
| Coordinates | 1554886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H27 Cl3 N2 O5 S |
|---|---|
| Calculated formula | C33 H27 Cl3 N2 O5 S |
| SMILES | c1cccc2c1S(=O)(=O)N1C2=C[C@H]([C@@](Cc2ccccc2)(NC(=O)c2ccccc2)C1=O)c1c(OC)cccc1.C(Cl)(Cl)Cl |
| Title of publication | Bifunctional Brønsted base catalyzed inverse-electron-demand aza-Diels–Alder reactions of saccharin-derived 1-azadienes with azlactones |
| Authors of publication | Ren, Xiao-Rui; Lin, Jun-Bing; Hu, Xiu-Qin; Xu, Peng-Fei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2280 |
| a | 10.9357 ± 0.0005 Å |
| b | 11.7723 ± 0.0006 Å |
| c | 24.8931 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3204.7 ± 0.2 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 | 0.0793 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554886.cif |
| 238179 | 2019-11-24 | cif/ Adding structures of 1554886 via cif-deposit CGI script. |
1554886.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.