Information card for entry 2022608

Structure parameters

• 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 ų
• 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