Information card for entry 2022609

Structure parameters

• 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 ų
• 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