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Information card for entry 4034072
Preview
| Coordinates | 4034072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H23 N3 |
|---|---|
| Calculated formula | C31 H23 N3 |
| SMILES | [C@@H](c1ccccc1)(c1ccc(cc1)c1ccccc1)n1cncc1c1cncc2ccccc12 |
| Title of publication | Late-Stage Diversification of Imidazole-Based Pharmaceuticals through Pd-Catalyzed Regioselective C-H Bond Arylations. |
| Authors of publication | Benzai, Amal; Shi, Xinzhe; Derridj, Fazia; Roisnel, Thierry; Doucet, Henri; Soulé, Jean-François |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 20 |
| Pages of publication | 13135 - 13143 |
| a | 6.4889 ± 0.0004 Å |
| b | 7.9019 ± 0.0006 Å |
| c | 43.923 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2252.1 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0878 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.2019 |
| Weighted residual factors for all reflections included in the refinement | 0.21 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| 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. |
4034072.cif |
| 222632 | 2019-11-04 | cif/ Adding structures of 4034072 via cif-deposit CGI script. |
4034072.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.