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Information card for entry 2021569
Preview
| Coordinates | 2021569.cif |
|---|---|
| Structure factors | 2021569.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Benzoylmetronidazole–3,5-dinitrobenzoic acid (1/1) |
|---|---|
| Chemical name | 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate–3,5-dinitrobenzoic acid (1/1) |
| Formula | C20 H17 N5 O10 |
| Calculated formula | C20 H17 N5 O10 |
| SMILES | O(C(=O)c1ccccc1)CCn1c(ncc1N(=O)=O)C.OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | The design of novel metronidazole benzoate structures: exploring stoichiometric diversity |
| Authors of publication | Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| a | 21.0988 ± 0.0013 Å |
| b | 8.4322 ± 0.0005 Å |
| c | 12.0341 ± 0.0008 Å |
| α | 90° |
| β | 99.505 ± 0.002° |
| γ | 90° |
| Cell volume | 2111.6 ± 0.2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 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 | 0.0975 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1783 |
| Weighted residual factors for all reflections included in the refinement | 0.2129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| 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. |
2021569.cif 2021569.hkl |
| 214564 | 2019-04-09 | cif/ hkl/ Adding structures of 2021566, 2021567, 2021568, 2021569, 2021570, 2021571, 2021572, 2021573, 2021574, 2021575, 2021576, 2021577, 2021578 via cif-deposit CGI script. |
2021569.cif 2021569.hkl |
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Users of the data should acknowledge the original authors of the
structural data.