Crystal Structure of (3-Hydroxy-4-methoxyphenyl)-(1,4,5-triphenyl)-1H-imidazole
ABBASI, Alireza; MOHAMMADI ZIARANI, Ghodsi; BADIEI, Alireza; FARAHANI, Zahra; X-ray Structure Analysis Online 25 (2009) 85–; doi:10.2116/xraystruct.25.85

data_1551796
_publ_section_title
;
 Crystal Structure of
 (3-Hydroxy-4-methoxyphenyl)-(1,4,5-triphenyl)-1H-imidazole
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              85
_journal_paper_doi               10.2116/xraystruct.25.85
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C28 H22 N2 O2'
_chemical_formula_sum            'C28 H22 N2 O2'
_chemical_formula_weight         418.48
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.245(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8290(8)
_cell_length_b                   24.515(2)
_cell_length_c                   9.6301(18)
_cell_measurement_reflns_used    34560
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.0
_cell_volume                     4387.4(9)
_computing_cell_refinement       'X-Area Software, by Stoe &Cie (2007)'
_computing_data_collection       'X-Area Software, by Stoe &Cie (2007)'
_computing_data_reduction        'X-Area Software, by Stoe &Cie (2007)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2001)'
_computing_publication_material  'Platon (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'Area detector - phi oscillation'
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34560
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red (STOE, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4752
_reflns_number_total             8614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            25_85_1.cif
_cod_data_source_block           12
_cod_original_cell_volume        4387.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1551796