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Information card for entry 1548787
Preview
| Coordinates | 1548787.cif |
|---|---|
| Structure factors | 1548787.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Acetyl-6-methyl-4-phenyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one |
|---|---|
| Formula | C16 H16 N2 O2 |
| Calculated formula | C16 H16 N2 O2 |
| SMILES | CC(=O)C1=C(C)N(C(=O)NC1c1ccccc1)CC#C |
| Title of publication | 5-Acetyl-6-methyl-4-phenyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one |
| Authors of publication | Kaoukabi, Hanane; Taourirte, Moha; Lazrek, Hassan B.; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171802 |
| a | 22.656 ± 0.002 Å |
| b | 12.2607 ± 0.0012 Å |
| c | 10.2189 ± 0.001 Å |
| α | 90° |
| β | 100.363 ± 0.004° |
| γ | 90° |
| Cell volume | 2792.3 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205732 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548787 via cif-deposit CGI script. |
1548787.cif 1548787.hkl |
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Users of the data should acknowledge the original authors of the
structural data.