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Information card for entry 4034603
Preview
| Coordinates | 4034603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 Cl N2 O2 |
|---|---|
| Calculated formula | C16 H21 Cl N2 O2 |
| SMILES | ClC(=O)N1[C@H](N(C(=O)[C@@H]1Cc1ccccc1)C)C(C)(C)C |
| Title of publication | Amino Acid-Derived trans- N-Chloroformylimidazolidinones: Scalable, Stereoselective Synthesis, Structure, and Utility. |
| Authors of publication | Amer, Mostafa Mahmoud; Abas, Hossay; Leonard, Daniel J.; Ward, John W.; Clayden, Jonathan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 7199 - 7206 |
| a | 6.0244 ± 0.0002 Å |
| b | 10.8597 ± 0.0004 Å |
| c | 12.0848 ± 0.0004 Å |
| α | 90° |
| β | 90.221 ± 0.002° |
| γ | 90° |
| Cell volume | 790.62 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
4034603.cif |
| 223089 | 2019-11-04 | cif/ Adding structures of 4034603, 4034604, 4034605, 4034606, 4034607, 4034608, 4034609, 4034610 via cif-deposit CGI script. |
4034603.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.