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Information card for entry 2021572
Preview
| Coordinates | 2021572.cif |
|---|---|
| Structure factors | 2021572.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Benzoylmetronidazole–maleic acid (1/1) |
|---|---|
| Chemical name | 1-[2-(Benzoyloxy)ethyl]-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium 3-carboxyprop-2-enoate |
| Formula | C17 H17 N3 O8 |
| Calculated formula | C17 H17 N3 O8 |
| SMILES | O(C(=O)c1ccccc1)CCn1c(N(=O)=O)c[nH+]c1C.[O-]C(=O)/C=C\C(=O)O |
| 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 | 43.13 ± 0.003 Å |
| b | 5.7944 ± 0.0004 Å |
| c | 15.2645 ± 0.0011 Å |
| α | 90° |
| β | 109.6 ± 0.003° |
| γ | 90° |
| Cell volume | 3593.8 ± 0.4 Å3 |
| Cell temperature | 302 ± 2 K |
| Ambient diffraction temperature | 302.34 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1237 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2021572.cif 2021572.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. |
2021572.cif 2021572.hkl |
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Users of the data should acknowledge the original authors of the
structural data.