Synthesis, Antimicrobial Potential and Computational Studies of Crystalline 4-Bromo-2-(1,4,5-triphenyl-1-H-imidazole-2-yl)phenol and its Metal Complexes
Ali, Akbar; Siddique, Abu Bakar; Ahmad, Saeed; Shaheen, Muhammad Ashraf; Tahir, Muhammad Nawaz; Vieira, Lucas Campos Curcino; Muhammad, Shabbir; Siddeeg, Saifeldin M.; CrystEngComm  (2022) –; doi:10.1039/D2CE01118B

data_7245688
_publ_section_title
;
 Synthesis, Antimicrobial Potential and Computational Studies of
 Crystalline 4-Bromo-2-(1,4,5-triphenyl-1-H-imidazole-2-yl)phenol and its
 Metal Complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01118B
_journal_year                    2022
_chemical_formula_iupac          'C27 H19 Br N2 O'
_chemical_formula_moiety         'C27 H19 Br N2 O'
_chemical_formula_sum            'C27 H19 Br N2 O'
_chemical_formula_weight         467.34
_chemical_name_systematic
;
4-Bromo-2-(4,5-diphenyl-1-phenyl-1H-imidazol-2-yl)phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-08-13 deposited with the CCDC.	2022-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.909(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8119(6)
_cell_length_b                   17.9369(11)
_cell_length_c                   19.3259(11)
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.161
_cell_measurement_theta_min      2.271
_cell_volume                     4430.9(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, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.79
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13733
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         2.271
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.039
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0369P)^2^+1.4649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2807
_reflns_number_total             4817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2ce01118b2.cif
_cod_data_source_block           SULFADIMIDNEMALIC
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245688
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.683
_shelx_res_checksum              73558
_shelx_hkl_checksum              3227