Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.
Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga; Acta crystallographica. Section C, Structural chemistry 81 (2025) 264–272; doi:10.1107/S2053229625002608

data_2312810
_publ_section_title
;
 Crystallographic studies of piperazine derivatives of
 5,5-dimethylhydantoin in the search for structural features of
 &#x3b1;<sub>1</sub>-adrenoreceptors antagonists.
;
_journal_coeditor_code           EQ3022
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              264
_journal_page_last               272
_journal_paper_doi               10.1107/S2053229625002608
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C25 H29 Cl4 N4 O3 +, Cl -, 0.2H2 O'
_chemical_formula_moiety         'C25 H29 Cl4 N4 O3 +, Cl -, 0.2(H2 O)'
_chemical_formula_sum            'C25 H29.4 Cl5 N4 O3.2'
_chemical_formula_weight         614.37
_chemical_name_common
'3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(2,3-dichlophenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride 0.2-hydrate'
_chemical_name_systematic
'4-(2,3-Dichlorophenyl)-1-(3-{3-[(2,4-dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)piperazin-1-ium chloride 0.2-hydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
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_cell_length_c                   14.73080(10)
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CrysAlis PRO (Rigaku OD, 2020)
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CrysAlis PRO (Rigaku OD, 2020)
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CrysAlis PRO (Rigaku OD, 2020)
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OLEX2 (Dolomanov <i>et al.</i>, 2009),
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OLEX2 (Dolomanov <i>et al.</i>, 2009) and
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
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SHELXT2014 (Sheldrick, 2015<i>a</i>)
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'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
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;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_F_000             636
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_exptl_crystal_size_mid          0.229
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_refine_ls_extinction_coef       0.00077(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.8642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                5573
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eq3022sup1.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 2312806--2312811.cif.'
_cod_original_formula_sum        'C25 H29.40 Cl5 N4 O3.20'
_cod_database_code               2312810
_cod_database_fobs_code          2312810
_shelx_estimated_absorpt_t_min   0.250
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_shelx_hkl_checksum              17892
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