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Information card for entry 2241911
Preview
| Coordinates | 2241911.cif |
|---|---|
| Structure factors | 2241911.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Butylamino-3-methyl-1-(pyridin-2-yl)-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C14 H18 N4 O |
| Calculated formula | C14 H18 N4 O |
| SMILES | n1(nc(c(c1NCCCC)C=O)C)c1ccccn1 |
| Title of publication | Crystal structure of 5-butylamino-3-methyl-1-(pyridin-2-yl)-1<i>H</i>-pyrazole-4-carbaldehyde obtained from a microwave-assisted reaction using caesium carbonate as catalyst |
| Authors of publication | Macías, Mario A.; Orrego-Hernández, Jessica; Portilla, Jaime |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 1672 - 1674 |
| a | 9.2854 ± 0.0002 Å |
| b | 7.59144 ± 0.00018 Å |
| c | 19.4452 ± 0.0005 Å |
| α | 90° |
| β | 102.818 ± 0.003° |
| γ | 90° |
| Cell volume | 1336.53 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241911.cif 2241911.hkl |
| 187661 | 2016-10-29 | cif/ hkl/ Adding structures of 2241911 via cif-deposit CGI script. |
2241911.cif 2241911.hkl |
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Users of the data should acknowledge the original authors of the
structural data.