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Information card for entry 2243378
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| Coordinates | 2243378.cif |
|---|---|
| Structure factors | 2243378.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(4-Chlorophenyl)-5-cyclopropyl-1-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide |
|---|---|
| Formula | C19 H17 Cl N4 O2 |
| Calculated formula | C19 H17 Cl N4 O2 |
| SMILES | Clc1ccc(NC(=O)c2c(n(c3ccc(OC)cc3)nn2)C2CC2)cc1 |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of <i>N</i>-(4-chlorophenyl)-5-cyclopropyl-1-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide |
| Authors of publication | Pokhodylo, Nazariy; Slyvka, Yurii; Pavlyuk, Volodymyr |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 756 - 760 |
| a | 10.5673 ± 0.0004 Å |
| b | 8.0182 ± 0.0003 Å |
| c | 21.2318 ± 0.001 Å |
| α | 90° |
| β | 95.282 ± 0.004° |
| γ | 90° |
| Cell volume | 1791.35 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1169 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0493 |
| Weighted residual factors for all reflections included in the refinement | 0.0534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251357 (current) | 2020-05-01 | cif/ hkl/ Adding structures of 2243378 via cif-deposit CGI script. |
2243378.cif 2243378.hkl |
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Users of the data should acknowledge the original authors of the
structural data.