Synthesis, antioxidant activity, antimicrobial efficacy and molecular docking studies of 4-chloro-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazol-2-yl)phenol and its transition metal complexes
Ahmad, Muhammad Saeed; Siddique, Abu Bakar; Khalid, Muhammad; Ali, Akbar; Shaheen, Muhammad Ashraf; Tahir, Muhammad Nawaz; Imran, Muhammad; Irfan, Ahmad; Khan, Muhammad Usman; Paixão, Marcio Weber; RSC Advances 13 (2023) 9222–9230; doi:10.1039/D2RA08327B

data_7246499
_publ_section_title
;
 Synthesis, antioxidant activity, antimicrobial efficacy and molecular
 docking studies of
 4-chloro-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazol-2-yl)phenol and
 its transition metal complexes
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              9222
_journal_page_last               9230
_journal_paper_doi               10.1039/D2RA08327B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_iupac          'C28 H21 Cl N2 O2'
_chemical_formula_moiety         'C28 H21 Cl N2 O2'
_chemical_formula_sum            'C28 H21 Cl N2 O2'
_chemical_formula_weight         452.92
_chemical_name_systematic
;
2-[1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazol-2-yl]-4-chlorophenol
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.075(4)
_cell_angle_beta                 84.551(3)
_cell_angle_gamma                77.443(4)
_cell_formula_units_Z            4
_cell_length_a                   9.5810(9)
_cell_length_b                   12.8164(13)
_cell_length_c                   19.359(2)
_cell_measurement_reflns_used    6353
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.206
_cell_measurement_theta_min      2.338
_cell_volume                     2309.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.752
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27856
_diffrn_reflns_theta_full        28.206
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_min         2.338
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.035
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                6353
_reflns_number_total             11202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2ra08327b2.cif
_cod_data_source_block           MS56UOS
_cod_database_code               7246499
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              82698
_shelx_hkl_checksum              58325