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Information card for entry 4035179
Preview
| Coordinates | 4035179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 N2 O |
|---|---|
| Calculated formula | C22 H16 N2 O |
| SMILES | N12N(C(=O)c3ccccc3)c3c([C@H]1C=Cc1c2cccc1)cccc3 |
| Title of publication | Catalyst and Additive-Free Diastereoselective 1,3-Dipolar Cycloaddition of Quinolinium Imides with Olefins, Maleimides, and Benzynes: Direct Access to Fused N,N'-Heterocycles with Promising Activity against a Drug-Resistant Malaria Parasite. |
| Authors of publication | Kumar, Rakesh; Chaudhary, Sandeep; Kumar, Rohit; Upadhyay, Pooja; Sahal, Dinkar; Sharma, Upendra |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 19 |
| Pages of publication | 11552 - 11570 |
| a | 5.3633 ± 0.0004 Å |
| b | 9.1569 ± 0.0012 Å |
| c | 9.3749 ± 0.001 Å |
| α | 115.199 ± 0.013° |
| β | 93.554 ± 0.008° |
| γ | 98.472 ± 0.009° |
| Cell volume | 408.03 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.1037 |
| Weighted residual factors for significantly intense reflections | 0.2701 |
| Weighted residual factors for all reflections included in the refinement | 0.2971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.273 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4035179.cif |
| 258458 | 2020-10-19 | cif/4 Fixing Z values and formulae |
4035179.cif |
| 226656 | 2019-11-11 | cif/ Adding structures of 4035179 via cif-deposit CGI script. |
4035179.cif |
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Users of the data should acknowledge the original authors of the
structural data.