Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546381
Preview
| Coordinates | 1546381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H28 N2 O4 S |
|---|---|
| Calculated formula | C24 H28 N2 O4 S |
| SMILES | c1(ccccc1)C1C(C(CCC(=C)C(=O)OC)N(N=1)S(=O)(=O)c1ccc(cc1)C)(C)C |
| Title of publication | Photocatalytic Hydrazonyl Radical-Mediated Radical Cyclization/Allylation Cascade: Synthesis of Dihydropyrazoles and Tetrahydropyridazines. |
| Authors of publication | Zhao, Quan-Qing; Chen, Jun; Yan, Dong-Mei; Chen, Jia-Rong; Xiao, Wen-Jing |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 3620 - 3623 |
| a | 10.4274 ± 0.0009 Å |
| b | 11.0126 ± 0.001 Å |
| c | 11.684 ± 0.001 Å |
| α | 93.516 ± 0.001° |
| β | 114.832 ± 0.001° |
| γ | 111.078 ± 0.001° |
| Cell volume | 1099.88 ± 0.17 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546381.cif |
| 200749 | 2017-09-12 | cif/ Updating files of 1546381 Original log message: Adding full bibliography for 1546381.cif. |
1546381.cif |
| 198123 | 2017-06-24 | cif/ Adding structures of 1546381 via cif-deposit CGI script. |
1546381.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.