The role of aryl-topology in balancing between selective and dual 5-HT<sub>7</sub>R/5-HT<sub>1A</sub> actions of 3,5-substituted hydantoins.
Kucwaj-Brysz, Katarzyna; Kurczab, Rafał; Żesławska, Ewa; Lubelska, Annamaria; Marć, Małgorzata Anna; Latacz, Gniewomir; Satała, Grzegorz; Nitek, Wojciech; Kieć-Kononowicz, Katarzyna; Handzlik, Jadwiga; MedChemComm 9 (2018) 1033–1044; doi:10.1039/c8md00168e

data_7121616
_publ_section_title
;
 The role of aryl-topology in balancing between selective and dual
 5-HT<sub>7</sub>R/5-HT<sub>1A</sub> actions of 3,5-substituted
 hydantoins.
;
_journal_issue                   6
_journal_name_full               MedChemComm
_journal_page_first              1033
_journal_page_last               1044
_journal_paper_doi               10.1039/c8md00168e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C23 H27 Cl0 F N4 O3'
_chemical_formula_sum            'C23 H27 Cl0 F N4 O3'
_chemical_formula_weight         426.48
_chemical_name_systematic
5-(4-fluorophenyl)-3-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5-methylimidazolidine-2,4-dione
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-02-02T20:24:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-03-22 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.620(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4230(7)
_cell_length_b                   6.0728(2)
_cell_length_c                   20.2071(7)
_cell_measurement_reflns_used    6167
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.5931
_cell_measurement_theta_min      3.0606
_cell_volume                     2077.92(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289107
_diffrn_orient_matrix_UB_12      0.0838136
_diffrn_orient_matrix_UB_13      -0.0091421
_diffrn_orient_matrix_UB_21      0.0121664
_diffrn_orient_matrix_UB_22      0.0458909
_diffrn_orient_matrix_UB_23      0.0330984
_diffrn_orient_matrix_UB_31      0.0277631
_diffrn_orient_matrix_UB_32      0.067184
_diffrn_orient_matrix_UB_33      -0.0111891
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26816
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.593
_diffrn_reflns_theta_min         3.512
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+1.4484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2028
_reflns_number_gt                3253
_reflns_number_total             4984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8md00168e2.cif
_cod_data_source_block           kb_4
_cod_depositor_comments          'Adding full bibliography for 7121616.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7121616
_shelxl_version_number           2013-4
_shelx_res_checksum              39567