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Information card for entry 2243928
Preview
| Coordinates | 2243928.cif |
|---|---|
| Structure factors | 2243928.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Cyclopropyl-<i>N</i>-(2-hydroxyethyl)-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide |
|---|---|
| Formula | C15 H18 N4 O2 |
| Calculated formula | C15 H18 N4 O2 |
| SMILES | O=C(NCCO)c1nnn(c2ccc(cc2)C)c1C1CC1 |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclopropyl-<i>N</i>-(2-hydroxyethyl)-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide |
| Authors of publication | Pokhodylo, Nazariy T.; Slyvka, Yurii; Pavlyuk, Volodymyr |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 14.3158 ± 0.0006 Å |
| b | 8.3972 ± 0.0003 Å |
| c | 13.0871 ± 0.0004 Å |
| α | 90° |
| β | 108.04 ± 0.004° |
| γ | 90° |
| Cell volume | 1495.9 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269362 (current) | 2021-09-29 | cif/ hkl/ Adding structures of 2243928 via cif-deposit CGI script. |
2243928.cif 2243928.hkl |
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Users of the data should acknowledge the original authors of the
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