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Information card for entry 4033991
Preview
| Coordinates | 4033991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 N3 |
|---|---|
| Calculated formula | C23 H17 N3 |
| SMILES | n12c(nc3c2nc(c(c3)c2ccccc2)c2ccccc2)cc(cc1)C |
| Title of publication | Diversity-Oriented Synthesis of Imidazo-Dipyridines with Anticancer Activity via the Groebke-Blackburn-Bienaymé and TBAB-Mediated Cascade Reaction in One Pot. |
| Authors of publication | Li, Yong; Huang, Jiu-Hong; Wang, Juan-Li; Song, Gui-Ting; Tang, Dian-Yong; Yao, Fang; Lin, Hui-Kuan; Yan, Wei; Li, Hong-Yu; Xu, Zhi-Gang; Chen, Zhong-Zhu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 19 |
| Pages of publication | 12632 - 12638 |
| a | 8.8801 ± 0.0004 Å |
| b | 10.4479 ± 0.0005 Å |
| c | 19.147 ± 0.001 Å |
| α | 90° |
| β | 91.163 ± 0.004° |
| γ | 90° |
| Cell volume | 1776.06 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4033991.cif |
| 222559 | 2019-11-04 | cif/ Adding structures of 4033991 via cif-deposit CGI script. |
4033991.cif |
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Users of the data should acknowledge the original authors of the
structural data.