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Information card for entry 4038077
Preview
| Coordinates | 4038077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H14 F6 N2 O2 |
|---|---|
| Calculated formula | C24 H14 F6 N2 O2 |
| SMILES | c1c2[C@H](OC(=Nc2ccc1)c1ccc(C2=Nc3ccccc3[C@@H](O2)C(F)(F)F)cc1)C(F)(F)F |
| Title of publication | N-Heterocyclic Carbene Catalysis Exploiting Oxidative Imine Umpolung for the Generation of Imidoyl Azoliums. |
| Authors of publication | Das, Tamal Kanti; Madica, Krishnaprasad; Krishnan, Jagadeesh; Marelli, Udaya Kiran; Biju, Akkattu T. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 7 |
| Pages of publication | 5114 - 5121 |
| a | 5.7211 ± 0.0004 Å |
| b | 8.2943 ± 0.0006 Å |
| c | 11.0522 ± 0.0007 Å |
| α | 92.866 ± 0.004° |
| β | 91.401 ± 0.004° |
| γ | 99.979 ± 0.004° |
| Cell volume | 515.58 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4038077.cif |
| 250104 | 2020-04-04 | cif/ Updating files of 4038077 Original log message: Adding full bibliography for 4038077.cif. |
4038077.cif |
| 249589 | 2020-03-21 | cif/ Adding structures of 4038077 via cif-deposit CGI script. |
4038077.cif |
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Users of the data should acknowledge the original authors of the
structural data.