2-(4,5-Diphenyl-2-<i>p</i>-tolyl-1<i>H</i>-imidazol-1-yl)-3-phenylpropan-1-ol
Xiao, Yongmei; Yang, Liangru; He, Kun; Yuan, Jinwei; Mao, Pu; Acta Crystallographica Section E 68 (2012) o264–; doi:10.1107/S1600536811054766

data_2233616
_publ_section_title
;
 2-(4,5-Diphenyl-2-<i>p</i>-tolyl-1<i>H</i>-imidazol-1-yl)-3-phenylpropan-1-ol
;
_journal_coeditor_code           RZ2683
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o264
_journal_paper_doi               10.1107/S1600536811054766
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H28 N2 O'
_chemical_formula_moiety         'C31 H28 N2 O'
_chemical_formula_sum            'C31 H28 N2 O'
_chemical_formula_weight         444.55
_chemical_name_systematic
;
2-(4,5-Diphenyl-2-<i>p</i>-tolyl-1<i>H</i>-imidazol-1-yl)-3-phenylpropan-1-ol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3413(7)
_cell_length_b                   13.7402(11)
_cell_length_c                   19.6296(14)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9468
_cell_measurement_theta_min      3.2172
_cell_volume                     2519.5(3)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9302
_diffrn_reflns_theta_full        66.90
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.128
_refine_ls_abs_structure_details 'Flack (1983); 1887 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4007
_reflns_number_total             4441
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2683.cif
_cod_data_source_block           I
_cod_database_code               2233616
_cod_database_fobs_code          2233616