4-Chloro-2-[1-(4-ethylphenyl)-4,5-diphenyl-1<i>H</i>-imidazol-2-yl]phenol
Shraddha, K. N.; Devika, S.; Begum, Noor Shahina; IUCrData 5 (2020) x191690–; doi:10.1107/S2414314619016900

data_1557252
_publ_section_title
;
 4-Chloro-2-[1-(4-ethylphenyl)-4,5-diphenyl-1<i>H</i>-imidazol-2-yl]phenol
;
_journal_coeditor_code           ZL4037
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x191690
_journal_paper_doi               10.1107/S2414314619016900
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C29 H23 Cl N2 O'
_chemical_formula_moiety         'C29 H23 Cl N2 O'
_chemical_formula_sum            'C29 H23 Cl N2 O'
_chemical_formula_weight         450.94
_chemical_name_systematic
;
4-Chloro-2-[1-(4-ethylphenyl)-4,5-diphenyl-1<i>H</i>-imidazol-2-yl]phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.599(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0627(6)
_cell_length_b                   10.7595(8)
_cell_length_c                   24.4636(19)
_cell_measurement_reflns_used    4807
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.454
_cell_measurement_theta_min      2.580
_cell_volume                     2344.7(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34596
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.287
_refine_ls_extinction_coef       0.0135(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0461P)^2^+1.5828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3593
_reflns_number_total             4807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4037sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557252
_cod_database_fobs_code          1557252
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              77323
_shelx_res_checksum              78544