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Information card for entry 1547100
Preview
| Coordinates | 1547100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H30 N2 O4 S |
|---|---|
| Calculated formula | C25 H30 N2 O4 S |
| SMILES | c1(ccccc1)/C=C(\CCC1C(C(c2ccccc2)=NN1S(=O)(=O)C)(C)C)C(=O)OCC |
| 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 | 16.0693 ± 0.0016 Å |
| b | 54.037 ± 0.005 Å |
| c | 10.9426 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9501.9 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
1547100.cif |
| 200619 | 2017-09-12 | cif/ Adding structures of 1547100 via cif-deposit CGI script. |
1547100.cif |
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Users of the data should acknowledge the original authors of the
structural data.