Information card for entry 2021653
| Chemical name |
3-(3-Phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one |
| Formula |
C17 H11 N3 O2 |
| Calculated formula |
C17 H11 N3 O2 |
| SMILES |
o1c2ccccc2cc(c1=O)c1[nH]nc(n1)c1ccccc1 |
| Title of publication |
Three polymorphs of 3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-1-benzopyran-2-one formed from different solvents |
| Authors of publication |
Shishkina, Svitlana V.; Konovalova, Irina S.; Trostianko, Pavlo V.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D. |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
2019 |
| Journal volume |
75 |
| Journal issue |
6 |
| Pages of publication |
822 - 832 |
| a |
6.8415 ± 0.0007 Å |
| b |
10.8931 ± 0.0012 Å |
| c |
20.163 ± 0.002 Å |
| α |
74.965 ± 0.009° |
| β |
83.815 ± 0.009° |
| γ |
72.183 ± 0.01° |
| Cell volume |
1381 ± 0.3 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1134 |
| Residual factor for significantly intense reflections |
0.0577 |
| Weighted residual factors for significantly intense reflections |
0.1116 |
| Weighted residual factors for all reflections included in the refinement |
0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.966 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2021653.html
