Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554371
Preview
| Coordinates | 1554371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 Cl N O3 S |
|---|---|
| Calculated formula | C25 H22 Cl N O3 S |
| SMILES | c12cc(ccc1N(C)C(=O)C(C=C2c1ccccc1)CS(=O)(=O)c1ccc(cc1)C)Cl |
| Title of publication | Copper-catalyzed radical Heck type cyclization: a three-component reaction of DABCO·(SO2)2, aryldiazonium tetrafluoroborates and dienes toward sulfonated benzo- seven-membered nitrogen heterocycles |
| Authors of publication | Wang, Hepan; Wang, Bingbing; Sun, Song; Cheng, Jiang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 17 |
| Pages of publication | 2547 |
| a | 10.2719 ± 0.0007 Å |
| b | 10.4262 ± 0.0007 Å |
| c | 11.7012 ± 0.0008 Å |
| α | 69.168 ± 0.002° |
| β | 73.012 ± 0.002° |
| γ | 86.849 ± 0.002° |
| Cell volume | 1118.45 ± 0.13 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1554371.cif |
| 237167 | 2019-11-24 | cif/ Adding structures of 1554371 via cif-deposit CGI script. |
1554371.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.