Information card for entry 2312807

Structure parameters

• Common name: 3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(2-cyanophenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride acetonitrile monosolvate
• Chemical name: 4-(2-Cyanophenyl)-1-(3-{3-[(2,4-dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)piperazin-1-ium chloride acetonitrile monosolvate
• Formula: C28 H33 Cl3 N6 O3
• Calculated formula: C28 H33 Cl3 N6 O3
• SMILES: Clc1c(CN2C(=O)N(C(C2=O)(C)C)CC(O)C[NH+]2CCN(CC2)c2c(cccc2)C#N)ccc(Cl)c1.[Cl-].N#CC
• 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: 15.3245 ± 0.0003 Å
• b: 19.7187 ± 0.0004 Å
• c: 10.2687 ± 0.0002 Å
• α: 90°
• β: 102.051 ± 0.002°
• γ: 90°
• Cell volume: 3034.6 ± 0.11 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0854
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes