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Information card for entry 2022607
Preview
| Coordinates | 2022607.cif |
|---|---|
| Structure factors | 2022607.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 |
|---|---|
| Formula | C18 H14 Cl4 N2 O |
| Calculated formula | C18 H14 Cl4 N2 O |
| SMILES | Clc1c(C(OCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1 |
| 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 | 7.1902 ± 0.0005 Å |
| b | 18.5341 ± 0.0008 Å |
| c | 14.2507 ± 0.0007 Å |
| α | 90° |
| β | 102.814 ± 0.006° |
| γ | 90° |
| Cell volume | 1851.81 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1071 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
| 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. |
2022607.cif 2022607.hkl |
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Users of the data should acknowledge the original authors of the
structural data.