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Information card for entry 1546679
Preview
| Coordinates | 1546679.cif |
|---|---|
| Structure factors | 1546679.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Acetyl-4-(2,5-dimethoxyphenyl)-6-methyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one |
|---|---|
| Formula | C18 H20 N2 O4 |
| Calculated formula | C18 H20 N2 O4 |
| SMILES | CC(=O)C1=C(C)N(C(=O)NC1c1cc(ccc1OC)OC)CC#C |
| Title of publication | 5-Acetyl-4-(2,5-dimethoxyphenyl)-6-methyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one |
| Authors of publication | Kaoukabi, Hanane; Taourirte, Moha; El Azhari, Mohamed; Lazrek, Hassan B.; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170816 |
| a | 8.5948 ± 0.0015 Å |
| b | 10.1942 ± 0.0016 Å |
| c | 10.2572 ± 0.0017 Å |
| α | 74.93 ± 0.007° |
| β | 75.306 ± 0.007° |
| γ | 89.866 ± 0.007° |
| Cell volume | 837.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546679.cif 1546679.hkl |
| 199273 | 2017-07-25 | cif/ hkl/ Adding structures of 1546679 via cif-deposit CGI script. |
1546679.cif 1546679.hkl |
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Users of the data should acknowledge the original authors of the
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