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Information card for entry 2022293
Preview
| Coordinates | 2022293.cif |
|---|---|
| Structure factors | 2022293.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole |
|---|---|
| Formula | C12 H11 N5 O |
| Calculated formula | C12 H11 N5 O |
| SMILES | o1nc(nc1c1ccn2c(nnc2C)c1)C1CC1 |
| Title of publication | Conformational polymorphs of 3-cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-<i>a</i>]pyridin-7-yl)-1,2,4-oxadiazole |
| Authors of publication | Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Svitlana S.; Nikolaeva, Lyudmila L.; Bunyatyan, Natalya D.; Kovalenko, Sergiy M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 20 - 28 |
| a | 12.2191 ± 0.0013 Å |
| b | 8.1593 ± 0.0009 Å |
| c | 22.788 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2271.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.085 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261802 (current) | 2021-02-05 | cif/ Updating files of 2022292, 2022293 Original log message: Adding full bibliography for 2022292--2022293.cif. |
2022293.cif 2022293.hkl |
| 259554 | 2020-12-05 | cif/ hkl/ Adding structures of 2022292, 2022293 via cif-deposit CGI script. |
2022293.cif 2022293.hkl |
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Users of the data should acknowledge the original authors of the
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