1-[(5-Chloro-2-hydroxyphenyl)(phenyl)methyl]-2-(2-pyridyl)-1<i>H</i>-benzimidazole
Jian, Pan-Ming; Li, Yi-Zhi; Wu, Xiao-Li; Ma, Yong-Xiang; Pan, Da-Hua; Chen, Bao-Hua; Acta Crystallographica Section E 59 (2003) o814–o816; doi:10.1107/S1600536803009814

data_2201999
_publ_section_title
1-[(5-Chloro-2-hydroxyphenyl)(phenyl)methyl]-2-(2-pyridyl)-1<i>H</i>-benzimidazole
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o814
_journal_page_last               o816
_journal_paper_doi               10.1107/S1600536803009814
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C25 H18 Cl N3 O'
_chemical_formula_moiety         'C25 H18 Cl N3 O'
_chemical_formula_sum            'C25 H18 Cl N3 O'
_chemical_formula_weight         411.87
_chemical_name_systematic
;
3-[(5-Chloro-2-hydroxyphenyl)phenylmethyl]-2-(2-pyridyl)-1H-benzimidazole
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.515(2)
_cell_length_b                   9.597(2)
_cell_length_c                   16.875(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.12
_cell_volume                     2056.6(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS  (Bruker, 2000)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10228
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.005
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP; Bruker, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.02P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3129
_reflns_number_total             3982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6035.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201999
_cod_database_fobs_code          2201999