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Information card for entry 1547130
Preview
| Coordinates | 1547130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H23 Br N2 O2 S |
|---|---|
| Calculated formula | C24 H23 Br N2 O2 S |
| SMILES | Brc1ccc(cc1)C1=NN(C(CC1)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Synthesis of Dihydropyrazoles via Ligand-Free Pd-Catalyzed Alkene Aminoarylation of Unsaturated Hydrazones with Diaryliodonium Salts. |
| Authors of publication | Yang, Meng-Nan; Yan, Dong-Mei; Zhao, Quan-Qing; Chen, Jia-Rong; Xiao, Wen-Jing |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5208 - 5211 |
| a | 13.366 ± 0.003 Å |
| b | 15.726 ± 0.003 Å |
| c | 11.497 ± 0.002 Å |
| α | 90° |
| β | 110.678 ± 0.003° |
| γ | 90° |
| Cell volume | 2260.9 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Weighted residual factors for all reflections included in the refinement | 0.1603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1547130.cif |
| 202799 | 2017-11-07 | cif/ Updating files of 1547130, 1547131, 1547132 Original log message: Adding full bibliography for 1547130--1547132.cif. |
1547130.cif |
| 200797 | 2017-09-13 | cif/ Adding structures of 1547130 via cif-deposit CGI script. |
1547130.cif |
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Users of the data should acknowledge the original authors of the
structural data.