Crystal structure of 1-[2-(4-chlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
Mohamed, Shaaban K.; Marzouk, Adel A.; Albayati, Mustafa R.; Abdelhamid, Antar A.; Simpson, Jim; Acta Crystallographica Section E 73 (2017) 59–62; doi:10.1107/S2056989016019332

data_2241981
_publ_section_title
;
 Crystal structure of
 1-[2-(4-chlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
;
_journal_coeditor_code           HG5480
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              59
_journal_page_last               62
_journal_paper_doi               10.1107/S2056989016019332
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C24 H21 Cl N2 O'
_chemical_formula_moiety         'C24 H21 Cl N2 O'
_chemical_formula_sum            'C24 H21 Cl N2 O'
_chemical_formula_weight         388.88
_chemical_name_systematic
;
1-[2-(4-Chlorophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.297(3)
_cell_angle_beta                 98.481(4)
_cell_angle_gamma                110.480(5)
_cell_formula_units_Z            4
_cell_length_a                   12.0235(8)
_cell_length_b                   13.4263(7)
_cell_length_c                   13.6588(4)
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0160
_cell_measurement_theta_min      3.2640
_cell_volume                     2039.2(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent (2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent (2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent (2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip 2010) and WinGX (Farrugia
2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3449
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20056
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.489
_diffrn_reflns_theta_min         3.278
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0644P)^2^+4.0157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                7077
_reflns_number_total             8427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5480sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2039.16(19)
_cod_database_code               2241981
_cod_database_fobs_code          2241981
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.818
_shelx_hkl_checksum              4862
_shelx_res_checksum              84993