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Information card for entry 2022609
Preview
| Coordinates | 2022609.cif |
|---|---|
| Structure factors | 2022609.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 hemihydrate |
|---|---|
| Formula | C18 H15 Cl4 N2 O1.5 |
| Calculated formula | C18 H15 Cl4 N2 O1.5 |
| SMILES | Clc1c(C(OCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1.O |
| 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 | 8.063 ± 0.0003 Å |
| b | 33.261 ± 0.0016 Å |
| c | 16.5481 ± 0.0007 Å |
| α | 90° |
| β | 117.864 ± 0.003° |
| γ | 90° |
| Cell volume | 3923.4 ± 0.3 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279947 (current) | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2022609.cif 2022609.hkl |
| 275475 | 2022-05-17 | cif/ hkl/ Adding structures of 2022607, 2022608, 2022609 via cif-deposit CGI script. |
2022609.cif 2022609.hkl |
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Users of the data should acknowledge the original authors of the
structural data.