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Information card for entry 2241522
Preview
| Coordinates | 2241522.cif |
|---|---|
| Structure factors | 2241522.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diethyl 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylate |
|---|---|
| Formula | C20 H18 N4 O4 |
| Calculated formula | C20 H18 N4 O4 |
| SMILES | c1(C(=O)OCC)nc(c2ccccn2)c(c2ccccn2)nc1C(=O)OCC |
| Title of publication | Dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid: a comparison |
| Authors of publication | Alfonso, Montserrat; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 233 - 237 |
| a | 10.2295 ± 0.0006 Å |
| b | 10.2295 ± 0.0006 Å |
| c | 36.281 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3796.5 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1358 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241522.cif 2241522.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241522.cif 2241522.hkl |
| 175183 | 2016-01-28 | cif/ hkl/ Adding structures of 2241521, 2241522 via cif-deposit CGI script. |
2241522.cif 2241522.hkl |
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Users of the data should acknowledge the original authors of the
structural data.