Crystal structure of 1-[2-(4-nitrophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
Simpson, Jim; Mohamed, Shaaban K.; Marzouk, Adel A.; Abdelhamid, Antar A.; Albayati, Mustafa R.; Acta Crystallographica Section E 73 (2017) 1398–1401; doi:10.1107/S2056989017011057

data_2242298
_publ_section_title
;
 Crystal structure of
 1-[2-(4-nitrophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-1-yl]propan-2-ol
;
_journal_coeditor_code           HG5491
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1398
_journal_page_last               1401
_journal_paper_doi               10.1107/S2056989017011057
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C24 H21 N3 O3'
_chemical_formula_moiety         'C24 H21 N3 O3'
_chemical_formula_sum            'C24 H21 N3 O3'
_chemical_formula_weight         399.44
_chemical_name_systematic
;
1-[2-(4-Nitrophenyl)-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                90.907(2)
_cell_angle_beta                 100.748(2)
_cell_angle_gamma                109.938(3)
_cell_formula_units_Z            4
_cell_length_a                   12.3070(4)
_cell_length_b                   13.2871(4)
_cell_length_c                   13.8499(3)
_cell_measurement_reflns_used    19318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2380
_cell_measurement_theta_min      3.2520
_cell_volume                     2083.95(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
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip, 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42589
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.412
_diffrn_reflns_theta_min         3.260
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1211P)^2^+1.8979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2157
_reflns_number_gt                7364
_reflns_number_total             8686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5491sup1.cif
_cod_data_source_block           I
_cod_database_code               2242298
_cod_database_fobs_code          2242298
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.852
_shelx_hkl_checksum              79290
_shelx_res_checksum              32752