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Information card for entry 2243827
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| Coordinates | 2243827.cif |
|---|---|
| Structure factors | 2243827.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-Amino-5-methylphenyl)-2-(5-methyl-1<i>H</i>-pyrazol-3-yl)acetamide |
|---|---|
| Formula | C13 H16 N4 O |
| Calculated formula | C13 H16 N4 O |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT study of <i>N</i>-(2-amino-5-methylphenyl)-2-(5-methyl-1<i>H</i>-pyrazol-3-yl)acetamide |
| Authors of publication | Al Ati, Gamal; Chkirate, Karim; Mague, Joel T.; Abad, Nadeem; Achour, Redouane; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 638 - 642 |
| a | 7.1271 ± 0.0003 Å |
| b | 8.9295 ± 0.0003 Å |
| c | 19.2508 ± 0.0007 Å |
| α | 90° |
| β | 94.683 ± 0.001° |
| γ | 90° |
| Cell volume | 1221.06 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0707 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.1626 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265243 (current) | 2021-05-15 | cif/ hkl/ Adding structures of 2243827 via cif-deposit CGI script. |
2243827.cif 2243827.hkl |
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Users of the data should acknowledge the original authors of the
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