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Information card for entry 4036842
Preview
| Coordinates | 4036842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R*)-N-methyl-2-((S*)-3-methyl-2-oxo-5,5-diphenyloxazolidin-4-yl)propanamide |
|---|---|
| Formula | C20 H22 N2 O3 |
| Calculated formula | C20 H22 N2 O3 |
| SMILES | O1C(=O)N(C)[C@H]([C@H](C)C(=O)NC)C1(c1ccccc1)c1ccccc1.O1C(=O)N(C)[C@@H]([C@@H](C)C(=O)NC)C1(c1ccccc1)c1ccccc1 |
| Title of publication | Electroreductive Intermolecular Coupling of Uracils with Aromatic Ketones: Synthesis of 6-Substituted and cis-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils and Their Transformation to 6-Substituted 1,3-Dimethyluracils, trans-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils, and 4,5,5-Trisubstituted 3-Methyloxazolizin-2-ones. |
| Authors of publication | Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 12 |
| Pages of publication | 5101 - 5119 |
| a | 10.7362 ± 0.0016 Å |
| b | 16.569 ± 0.003 Å |
| c | 20.68 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3678.7 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1908 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0419 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.717 |
| Diffraction radiation wavelength | 0.71075 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. |
4036842.cif |
| 235322 | 2019-11-23 | cif/ Adding structures of 4036842 via cif-deposit CGI script. |
4036842.cif |
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