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Information card for entry 4033754
Preview
| Coordinates | 4033754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H19 Cl N2 O2 |
|---|---|
| Calculated formula | C30 H19 Cl N2 O2 |
| SMILES | Clc1ccc(c2nc3N(c4c(C(=O)c3c(c2)c2ccccc2)c(O)ccc4)c2ccccc2)cc1 |
| Title of publication | Highly Selective Synthesis of 2-Amino-4,6-diarylpyridine Derivatives by the Cascade Reaction of 1,1-Enediamines with α,β-Unsaturated Ketones. |
| Authors of publication | Luo, Qin; Huang, Rong; Xiao, Qiang; Yao, Yuan; Lin, Jun; Yan, Sheng-Jiao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 4 |
| Pages of publication | 1999 - 2011 |
| a | 10.739 ± 0.005 Å |
| b | 11.862 ± 0.005 Å |
| c | 18.168 ± 0.008 Å |
| α | 90° |
| β | 96.767 ± 0.008° |
| γ | 90° |
| Cell volume | 2298.2 ± 1.8 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| 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 | 0.1238 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033754.cif |
| 222329 | 2019-11-04 | cif/ Adding structures of 4033754 via cif-deposit CGI script. |
4033754.cif |
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Users of the data should acknowledge the original authors of the
structural data.