Information card for entry 2312806

Structure parameters

• Common name: 3-(2,4-Dichlorobenzyl)-1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione dihydrochloride monohydrate ethyl acetate hemisolvate
• Chemical name: 4-(3-{3-[(2,4-Dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)-1-phenylpiperazine-1,4-diium dichloride monohydrate ethyl acetate hemisolvate
• Formula: C27 H38 Cl4 N4 O5
• Calculated formula: C25 H34 Cl4 N4 O4
• SMILES: Clc1c(CN2C(=O)N(C(C2=O)(C)C)CC(O)C[NH+]2CC[NH+](CC2)c2ccccc2)ccc(Cl)c1.O.[Cl-].[Cl-]
• Title of publication: Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α₁-adrenoreceptors antagonists.
• Authors of publication: Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 264 - 272
• a: 6.8758 ± 0.0001 Å
• b: 11.5636 ± 0.0001 Å
• c: 20.2149 ± 0.0002 Å
• α: 88.668 ± 0.001°
• β: 82.257 ± 0.001°
• γ: 74.113 ± 0.001°
• Cell volume: 1531.62 ± 0.03 ų
• Cell temperature: 100.02 ± 0.12 K
• Ambient diffraction temperature: 100.02 ± 0.12 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: 0.038
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes