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Information card for entry 2022608
Preview
| Coordinates | 2022608.cif |
|---|---|
| Structure factors | 2022608.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1<i>H</i>-imidazole ethanol monosolvate |
|---|---|
| Formula | C20 H20 Cl4 N2 O2 |
| Calculated formula | C20 H20 Cl4 N2 O2 |
| SMILES | Clc1c(C(OCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1.OCC |
| Title of publication | A comparison of three crystalline forms of miconazole: solvent-free, ethanol monosolvate and hemihydrate |
| Authors of publication | Kaspiaruk, Hanna; Checińska, Lilianna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 8.0766 ± 0.0002 Å |
| b | 11.5926 ± 0.0003 Å |
| c | 13.0383 ± 0.0004 Å |
| α | 115.423 ± 0.003° |
| β | 99.068 ± 0.002° |
| γ | 94.776 ± 0.002° |
| Cell volume | 1073.06 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275475 (current) | 2022-05-17 | cif/ hkl/ Adding structures of 2022607, 2022608, 2022609 via cif-deposit CGI script. |
2022608.cif 2022608.hkl |
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Users of the data should acknowledge the original authors of the
structural data.