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Information card for entry 4036841
Preview
| Coordinates | 4036841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-((3S,4S)-2,2-bis(4-fluorophenyl)-4-methyl-5-oxotetrahydrofuran-3-yl)- 1,3-dimethylurea |
|---|---|
| Formula | C20 H20 F2 N2 O3 |
| Calculated formula | C20 H20 F2 N2 O3 |
| SMILES | O1C(=O)[C@H](C)[C@@H](N(C)C(=O)NC)C1(c1ccc(F)cc1)c1ccc(F)cc1 |
| 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 | 10.32 ± 0.03 Å |
| b | 10.32 ± 0.03 Å |
| c | 18.06 ± 0.05 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1923 ± 10 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.1197 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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. |
4036841.cif |
| 235320 | 2019-11-23 | cif/ Adding structures of 4036841 via cif-deposit CGI script. |
4036841.cif |
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