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_2312807
_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          'C26 H30 Cl2 N5 O3 +, Cl -, C2 H3 N'
_chemical_formula_moiety         'C26 H30 Cl2 N5 O3 +, Cl -, C2 H3 N'
_chemical_formula_sum            'C28 H33 Cl3 N6 O3'
_chemical_formula_weight         607.95
_chemical_name_common
;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_systematic
;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
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_cell_angle_gamma                90
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_cell_length_b                   19.7187(4)
_cell_length_c                   10.2687(2)
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_cell_measurement_temperature    130.00(10)
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_cell_measurement_theta_min      3.1930
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
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;
CrysAlis PRO (Rigaku OD, 2018)
;
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CrysAlis PRO (Rigaku OD, 2018)
;
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OLEX2 (Dolomanov <i>et al.</i>, 2009),
ORTEP-3 for Windows (Farrugia, 2012) and
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OLEX2 (Dolomanov <i>et al.</i>, 2009) and
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device       'four-circle diffractometer'
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'Rigaku SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
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_diffrn_reflns_limit_k_min       -23
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.177
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_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0581
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+1.7909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1620
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2312806--2312811.cif.'
_cod_database_code               2312807
_cod_database_fobs_code          2312807
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.942
_shelx_hkl_checksum              1406
_shelx_res_checksum              21438