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Information card for entry 2021801
Preview
| Coordinates | 2021801.cif |
|---|---|
| Structure factors | 2021801.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(5-Phenyl-1,3,4-oxadiazol-2-yl)-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C17 H10 N2 O3 |
| Calculated formula | C17 H10 N2 O3 |
| SMILES | o1c2ccccc2cc(c1=O)c1oc(nn1)c1ccccc1 |
| Title of publication | Polymorphism of 3-(5-phenyl-1,3,4-oxadiazol-2-yl)- and 3-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]-2<i>H</i>-chromen-2-ones |
| 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 | 11 |
| a | 13.9075 ± 0.0011 Å |
| b | 5.1543 ± 0.0005 Å |
| c | 18.801 ± 0.0016 Å |
| α | 90° |
| β | 97.772 ± 0.008° |
| γ | 90° |
| Cell volume | 1335.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1215 |
| Residual factor for significantly intense reflections | 0.078 |
| Weighted residual factors for significantly intense reflections | 0.2039 |
| Weighted residual factors for all reflections included in the refinement | 0.2406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220536 (current) | 2019-10-30 | cif/ hkl/ Adding structures of 2021801, 2021802, 2021803, 2021804, 2021805 via cif-deposit CGI script. |
2021801.cif 2021801.hkl |
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Users of the data should acknowledge the original authors of the
structural data.