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Information card for entry 1548799
Preview
| Coordinates | 1548799.cif |
|---|---|
| Structure factors | 1548799.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone |
|---|---|
| Formula | C12 H13 N3 O |
| Calculated formula | C12 H13 N3 O |
| SMILES | Cc1ccc(cc1)n1c(C)c(C(=O)C)nn1 |
| Title of publication | 1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone |
| Authors of publication | El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171782 |
| a | 5.7747 ± 0.0004 Å |
| b | 6.5171 ± 0.0005 Å |
| c | 30.234 ± 0.002 Å |
| α | 90° |
| β | 95.342 ± 0.007° |
| γ | 90° |
| Cell volume | 1132.89 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0876 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205744 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548799 via cif-deposit CGI script. |
1548799.cif 1548799.hkl |
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Users of the data should acknowledge the original authors of the
structural data.