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Information card for entry 2021772
Preview
| Coordinates | 2021772.cif |
|---|---|
| Structure factors | 2021772.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(3-Hydroxyphenyl)-6-methyl-1<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole |
|---|---|
| Formula | C10 H9 N5 O |
| Calculated formula | C10 H9 N5 O |
| SMILES | c1(cccc(c1)O)c1n[nH]c2nc(C)nn12 |
| Title of publication | A new biologically active molecular scaffold: crystal structure of 7-(3-hydroxyphenyl)-4-methyl-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole and selective antiproliferative activity of three isomeric triazolo‒triazoles |
| Authors of publication | Fusco, Sandra; Capasso, Domenica; Centore, Roberto; Di Gaetano, Sonia; Parisi, Emmanuele |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 10 |
| Pages of publication | 1398 - 1404 |
| a | 12.251 ± 0.005 Å |
| b | 7.457 ± 0.003 Å |
| c | 20.863 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1906 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1076 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225384 (current) | 2019-11-08 | cif/ Updating files of 2021772 Original log message: Adding full bibliography for 2021772.cif. |
2021772.cif 2021772.hkl |
| 218865 | 2019-09-26 | cif/ hkl/ Adding structures of 2021772 via cif-deposit CGI script. |
2021772.cif 2021772.hkl |
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