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Information card for entry 1546672
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| Coordinates | 1546672.cif |
|---|---|
| Structure factors | 1546672.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 5-methylpyrazine-2-carboxylate |
|---|---|
| Formula | C7 H8 N2 O2 |
| Calculated formula | C7 H8 N2 O2 |
| SMILES | O(C(=O)c1ncc(nc1)C)C |
| Title of publication | Methyl 5-methylpyrazine-2-carboxylate |
| Authors of publication | Rillema, D. Paul; KomReddy, Venugopal; Senaratne, Nilmini K.; Eichhorn, David M. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x170997 |
| a | 3.8872 ± 0.0001 Å |
| b | 6.8386 ± 0.0003 Å |
| c | 13.6279 ± 0.0005 Å |
| α | 90° |
| β | 93.303 ± 0.002° |
| γ | 90° |
| Cell volume | 361.67 ± 0.02 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546672.cif 1546672.hkl |
| 199266 | 2017-07-25 | cif/ hkl/ Adding structures of 1546672 via cif-deposit CGI script. |
1546672.cif 1546672.hkl |
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Users of the data should acknowledge the original authors of the
structural data.