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Information card for entry 7216986
Preview
| Coordinates | 7216986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-(3-hydroxypyridine)-N'-(2-nitrophenyl)oxamide |
|---|---|
| Formula | C16 H17 N5 O6 |
| Calculated formula | C16 H17 N5 O6 |
| SMILES | N(C(=O)C(=O)Nc1ccccc1N(=O)=O)c1ncccc1O.N(C)(C)C=O |
| Title of publication | Further insight into three center hydrogen bonding. Participation in tautomeric equilibria of heterocyclic amides |
| Authors of publication | Padilla-Martínez, Itzia I.; Martínez-Martínez, Francisco J.; García-Báez, Efrén V.; Torres-Valencia, J. Martín; Rojas-Lima, Susana; Höpfl, Herbert |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2001 |
| Journal issue | 9 |
| Pages of publication | 1817 |
| a | 7.2193 ± 0.0004 Å |
| b | 14.6988 ± 0.0007 Å |
| c | 16.6931 ± 0.0008 Å |
| α | 90° |
| β | 91.325 ± 0.0001° |
| γ | 90° |
| Cell volume | 1770.92 ± 0.15 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1061 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections | 0.1011 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Goodness-of-fit parameter for all reflections | 1.181 |
| Goodness-of-fit parameter for significantly intense reflections | 1.589 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216986.cif |
| 180500 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69. |
7216986.cif |
| 118585 | 2014-06-30 | cif/ Adding structures of 7216986, 7216987 via cif-deposit CGI script. |
7216986.cif |
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Users of the data should acknowledge the original authors of the
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