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Information card for entry 2021574
Preview
| Coordinates | 2021574.cif |
|---|---|
| Structure factors | 2021574.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Benzoylmetronidazole–resorcinol (2/1) |
|---|---|
| Chemical name | 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate–resorcinol (2/1) |
| Formula | C32 H32 N6 O10 |
| Calculated formula | C32 H32 N6 O10 |
| SMILES | O(C(=O)c1ccccc1)CCn1c(ncc1N(=O)=O)C.O(C(=O)c1ccccc1)CCn1c(N(=O)=O)cnc1C.Oc1cc(O)ccc1 |
| 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 | 26.3241 ± 0.0004 Å |
| b | 7.1612 ± 0.0001 Å |
| c | 33.8433 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6379.87 ± 0.16 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300.39 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2021574.cif 2021574.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. |
2021574.cif 2021574.hkl |
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Users of the data should acknowledge the original authors of the
structural data.