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Information card for entry 2243986
Preview
| Coordinates | 2243986.cif |
|---|---|
| Structure factors | 2243986.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[(<i>E</i>)-(3-Cyclobutyl-1<i>H</i>-1,2,4-triazol-5-yl)imino]methyl}phenol |
|---|---|
| Formula | C13 H14 N4 O |
| Calculated formula | C13 H14 N4 O |
| SMILES | [nH]1nc(/N=C/c2ccccc2O)nc1C1CCC1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-{[(<i>E</i>)-(3-cyclobutyl-1<i>H</i>-1,2,4-triazol-5-yl)imino]methyl}phenol |
| Authors of publication | Gumus, Mustafa Kemal; Sen, Fatih; Kansiz, Sevgi; Dege, Necmi; Saif, Eiad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 1267 - 1271 |
| a | 5.2717 ± 0.0003 Å |
| b | 24.9066 ± 0.0014 Å |
| c | 14.8628 ± 0.0007 Å |
| α | 90° |
| β | 96.214 ± 0.004° |
| γ | 90° |
| Cell volume | 1940.02 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0866 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271905 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2243986 via cif-deposit CGI script. |
2243986.cif 2243986.hkl |
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Users of the data should acknowledge the original authors of the
structural data.