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Information card for entry 1546739
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| Coordinates | 1546739.cif |
|---|---|
| Structure factors | 1546739.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Methylpyrazine-2-carboxamide |
|---|---|
| Formula | C6 H7 N3 O |
| Calculated formula | C6 H7 N3 O |
| SMILES | O=C(N)c1ncc(nc1)C |
| Title of publication | 5-Methylpyrazine-2-carboxamide |
| Authors of publication | Rillema, D. Paul; Senaratne, Nilmini K.; Moore, Curtis; KomReddy, Venugopal |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171090 |
| a | 3.7592 ± 0.0009 Å |
| b | 6.7317 ± 0.0013 Å |
| c | 25.29 ± 0.005 Å |
| α | 90° |
| β | 93.106 ± 0.014° |
| γ | 90° |
| Cell volume | 639 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1546739.cif 1546739.hkl |
| 199410 | 2017-07-29 | cif/ hkl/ Adding structures of 1546739 via cif-deposit CGI script. |
1546739.cif 1546739.hkl |
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Users of the data should acknowledge the original authors of the
structural data.