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Information card for entry 1555602
Preview
| Coordinates | 1555602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H39 N3 O4 S2 |
|---|---|
| Calculated formula | C41 H39 N3 O4 S2 |
| SMILES | c1cccc(c1)CN(S(=O)(=O)c1ccc(cc1)C)c1c(c(nc(c1C)c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1)C |
| Title of publication | Metal-Free [2 + 2 + 2] Cycloaddition of Ynamides with Nitriles to Construct 2,4-Diaminopyridines. |
| Authors of publication | Zhang, Jingyi; Zhang, Qingshuang; Xia, Biao; Wu, Jie; Wang, Xiao-Na; Chang, Junbiao |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 14 |
| Pages of publication | 3390 - 3393 |
| a | 38.8089 ± 0.0012 Å |
| b | 9.9944 ± 0.0003 Å |
| c | 20.8313 ± 0.0007 Å |
| α | 90° |
| β | 111.915 ± 0.001° |
| γ | 90° |
| Cell volume | 7496 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1672 |
| Weighted residual factors for all reflections included in the refinement | 0.1924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.764 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1555602.cif |
| 238934 | 2019-11-24 | cif/ Adding structures of 1555602 via cif-deposit CGI script. |
1555602.cif |
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Users of the data should acknowledge the original authors of the
structural data.