4-(3-Fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1<i>H</i>-imidazole
Zhang, Xiao-Meng; Zhang, Cang; Zhang, Wen-Ping; Liu, Xiao-Rong; Acta Crystallographica Section E 66 (2010) o3084–; doi:10.1107/S160053681004465X

data_2228457
_publ_section_title
;
 4-(3-Fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1<i>H</i>-imidazole
;
_journal_coeditor_code           LH5129
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3084
_journal_paper_doi               10.1107/S160053681004465X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H25 F N2 O5'
_chemical_formula_moiety         'C26 H25 F N2 O5'
_chemical_formula_sum            'C26 H25 F N2 O5'
_chemical_formula_weight         464.48
_chemical_name_systematic
;
4-(3-Fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-
1<i>H</i>-imidazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.76(3)
_cell_angle_beta                 109.81(3)
_cell_angle_gamma                91.45(3)
_cell_formula_units_Z            2
_cell_length_a                   9.795(2)
_cell_length_b                   10.202(2)
_cell_length_c                   13.008(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1173.7(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4540
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.063(5)
_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   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0700P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                2838
_reflns_number_total             4269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5129.cif
_cod_data_source_block           I
_cod_original_cell_volume        1173.7(4)
_cod_database_code               2228457
_cod_database_fobs_code          2228457