4-Methyl-<i>N</i>-(2-phenylethyl)-2-propyl-1<i>H</i>-benzimidazole-6-carboxamide
Wang, Jin-Liang; Yu, Wei-Fa; Acta Crystallographica Section E 68 (2012) o2824–; doi:10.1107/S1600536812036707

data_2236754
_publ_section_title
;
 4-Methyl-<i>N</i>-(2-phenylethyl)-2-propyl-1<i>H</i>-benzimidazole-6-carboxamide
;
_journal_coeditor_code           ZJ2085
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2824
_journal_paper_doi               10.1107/S1600536812036707
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H23 N3 O'
_chemical_formula_moiety         'C20 H23 N3 O'
_chemical_formula_sum            'C20 H23 N3 O'
_chemical_formula_weight         321.41
_chemical_name_systematic
;
4-Methyl-<i>N</i>-(2-phenylethyl)-2-propyl-1<i>H</i>-benzimidazole-
6-carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                101.563(4)
_cell_angle_beta                 99.110(4)
_cell_angle_gamma                113.808(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2028(7)
_cell_length_b                   11.9126(9)
_cell_length_c                   17.0553(17)
_cell_measurement_reflns_used    362
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.95
_cell_volume                     1790.6(3)
_computing_cell_refinement       '<i>APEX2</i> and <i>SAINT</i> (Bruker 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17517
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.297
_refine_ls_extinction_coef       0.0088(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0753P)^2^+0.4342P] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                4250
_reflns_number_total             6081
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2085.cif
_cod_data_source_block           I
_cod_database_code               2236754
_cod_database_fobs_code          2236754