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Information card for entry 2021462
Preview
| Coordinates | 2021462.cif |
|---|---|
| Structure factors | 2021462.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-<i>tert</i>-Butylbenzoic acid–<i>N</i>'-(4-hydroxy-4-methylpentan-2-ylidene)isonicotinohydrazide |
|---|---|
| Chemical name | 4-<i>tert</i>-Butylbenzoic acid–<i>N</i>'-(4-hydroxy-4-methylpentan-2-ylidene)pyridine-4-carbohydrazide (1/1) |
| Formula | C23 H31 N3 O4 |
| Calculated formula | C23 H31 N3 O4 |
| SMILES | c1(ccncc1)C(=O)N/N=C(/C)CC(C)(C)O.c1(ccc(cc1)C(C)(C)C)C(=O)O |
| Title of publication | Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms |
| Authors of publication | Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| a | 20.3803 ± 0.0008 Å |
| b | 6.9598 ± 0.0003 Å |
| c | 17.2533 ± 0.0007 Å |
| α | 90° |
| β | 107.838 ± 0.001° |
| γ | 90° |
| Cell volume | 2329.61 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021462.cif 2021462.hkl |
| 213386 | 2019-01-30 | cif/ hkl/ Adding structures of 2021458, 2021459, 2021460, 2021461, 2021462 via cif-deposit CGI script. |
2021462.cif 2021462.hkl |
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Users of the data should acknowledge the original authors of the
structural data.