Crystal structure of 1-[2-(2,6-dichlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
Akkurt, Mehmet; Jasinski, Jerry P.; Mohamed, Shaaban K.; Marzouk, Adel A.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o299–o300; doi:10.1107/S2056989015006763

data_2240709
_publ_section_title
;
 Crystal structure of
 1-[2-(2,6-dichlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
;
_journal_coeditor_code           SJ5450
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o299
_journal_page_last               o300
_journal_paper_doi               10.1107/S2056989015006763
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H20 Cl2 N2 O'
_chemical_formula_moiety         'C24 H20 Cl2 N2 O'
_chemical_formula_sum            'C24 H20 Cl2 N2 O'
_chemical_formula_weight         423.32
_chemical_name_systematic
;
1-[2-(2,6-Dichlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1468(4)
_cell_length_b                   8.4194(2)
_cell_length_c                   20.9636(7)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3390
_cell_measurement_theta_min      4.2090
_cell_volume                     2143.92(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16532
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.506
_diffrn_reflns_theta_min         4.218
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'irregular blocks'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.181
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.068(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0545P)^2^+0.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3888
_reflns_number_total             4076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5450sup1.cif
_cod_data_source_block           I
_cod_database_code               2240709
_cod_database_fobs_code          2240709
_shelx_hkl_checksum              56335
_shelxl_version_number           201.4