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Information card for entry 2021653
Preview
| Coordinates | 2021653.cif |
|---|---|
| Structure factors | 2021653.hkl |
| Original IUCr paper | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215627 (current) | 2019-05-31 | cif/ hkl/ Adding structures of 2021653, 2021654, 2021655 via cif-deposit CGI script. |
2021653.cif 2021653.hkl |
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Users of the data should acknowledge the original authors of the
structural data.