2-(2-Benzyloxyphenyl)-1<i>H</i>-benzimidazole
Navarrete-Vázquez, Gabriel; Moreno-Diaz, Hermenegilda; Estrada-Soto, Samuel; Tlahuext, Hugo; Acta Crystallographica Section E 64 (2008) o608–; doi:10.1107/S1600536808004510

data_2217832
_publ_section_title
;
 2-(2-Benzyloxyphenyl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           SJ2464
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o608
_journal_paper_doi               10.1107/S1600536808004510
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H16 N2 O'
_chemical_formula_moiety         'C20 H16 N2 O'
_chemical_formula_sum            'C20 H16 N2 O'
_chemical_formula_weight         300.35
_chemical_melting_point          415.5
_chemical_name_systematic
;
2-(2-Benzyloxyphenyl)-1H-benzimidazole
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.526(2)
_cell_length_b                   17.210(3)
_cell_length_c                   15.866(3)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.55
_cell_volume                     3147.1(10)
_computing_cell_refinement       'Please provide details'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL NT (Sheldrick, 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL NT (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL NT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7808
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0376P)^2^+0.4648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                2691
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2464.cif
_cod_data_source_block           I
_cod_original_cell_volume        3147.0(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2217832
_cod_database_fobs_code          2217832