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Information card for entry 7242806
Preview
| Coordinates | 7242806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 Cl4 N2 O5 |
|---|---|
| Calculated formula | C22 H18 Cl4 N2 O5 |
| SMILES | O(C(Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl.OC(=O)/C=C\C(=O)[O-] |
| Title of publication | A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement |
| Authors of publication | Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L. |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2021 |
| a | 8.8026 ± 0.0003 Å |
| b | 8.8626 ± 0.0003 Å |
| c | 29.7363 ± 0.001 Å |
| α | 83.6323 ± 0.001° |
| β | 85.5987 ± 0.0013° |
| γ | 89.666 ± 0.0012° |
| Cell volume | 2298.73 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242806.cif |
| 265084 | 2021-05-11 | cif/ Adding structures of 7242805, 7242806, 7242807, 7242808, 7242809 via cif-deposit CGI script. |
7242806.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.