1-(2,3,4,5,6-Pentamethylbenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole
Anĝay, Fırat; Çelik, Ömer; Barlık, Orhan; Ulusoy, Mahmut; Acta Crystallographica Section E 70 (2014) o563–o564; doi:10.1107/S1600536814007934

data_2239346
_publ_section_title
;
 1-(2,3,4,5,6-Pentamethylbenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           RZ5115
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o563
_journal_page_last               o564
_journal_paper_doi               10.1107/S1600536814007934
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H25 N3'
_chemical_formula_moiety         'C24 H25 N3'
_chemical_formula_sum            'C24 H25 N3'
_chemical_formula_weight         355.47
_chemical_name_systematic
;
1-(2,3,4,5,6-Pentamethylbenzyl)-2-(pyridin-2-yl)-1<i>H</i>-benzimidazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.699(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3470(3)
_cell_length_b                   21.0622(12)
_cell_length_c                   17.0379(9)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.28
_cell_volume                     1901.50(18)
_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  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25354
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.279
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.5927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                3056
_reflns_number_total             3741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5115sup1.cif
_cod_data_source_block           I
_cod_database_code               2239346
_cod_database_fobs_code          2239346
_shelx_hkl_checksum              83968
_shelx_res_checksum              40670
_shelxl_version_number           .2013