1-(4-Fluorobenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole
Çelik, Ömer; Anĝay, Fırat; Gündoĝan, Mustafa; Ulusoy, Mahmut; Acta Crystallographica Section E 70 (2014) o485–; doi:10.1107/S1600536814005947

data_2239267
_publ_section_title
;
 1-(4-Fluorobenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           BQ2393
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o485
_journal_paper_doi               10.1107/S1600536814005947
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H14 F N3'
_chemical_formula_moiety         'C19 H14 F N3'
_chemical_formula_sum            'C19 H14 F N3'
_chemical_formula_weight         303.33
_chemical_name_systematic
;
1-(4-Fluorobenzyl)-2-(pyridin-2-yl)-1<i>H</i>-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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 95.363(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7363(5)
_cell_length_b                   15.4102(17)
_cell_length_c                   20.953(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.36
_cell_volume                     1522.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13325
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.65
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0502P)^2^+0.1779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2355
_reflns_number_total             3133
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2393sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239267
_cod_database_fobs_code          2239267