2-[4,5-Diphenyl-2-(pyridin-2-yl)-1<i>H</i>-imidazol-1-yl]-3-phenylpropan-1-ol
Yang, Liangru; Xiao, Yongmei; He, Kun; Yuan, Jinwei; Mao, Pu; Acta Crystallographica Section E 68 (2012) o1670–; doi:10.1107/S1600536812018703

data_2235218
_publ_section_title
;
 2-[4,5-Diphenyl-2-(pyridin-2-yl)-1<i>H</i>-imidazol-1-yl]-3-phenylpropan-1-ol
;
_journal_coeditor_code           RZ2739
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1670
_journal_paper_doi               10.1107/S1600536812018703
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H25 N3 O'
_chemical_formula_moiety         'C29 H25 N3 O'
_chemical_formula_sum            'C29 H25 N3 O'
_chemical_formula_weight         431.52
_chemical_name_systematic
;
2-[4,5-Diphenyl-2-(pyridin-2-yl)-1<i>H</i>-imidazol-1-yl]-3-phenylpropan-1-ol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_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 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2695(4)
_cell_length_b                   15.8818(6)
_cell_length_c                   16.0498(6)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.2714
_cell_measurement_theta_min      3.9125
_cell_volume                     2362.79(16)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9413
_diffrn_reflns_theta_full        70.40
_diffrn_reflns_theta_max         70.40
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.131
_refine_ls_abs_structure_details 'Flack (1983), 1871 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0468P)^2^+0.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3981
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2739.cif
_cod_data_source_block           I
_cod_database_code               2235218
_cod_database_fobs_code          2235218