Ethyl 1-phenyl-2-[4-(trifluoromethoxy)phenyl]-1<i>H</i>-benzimidazole-5-carboxylate
Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Arshad, Suhana; Razak, Ibrahim Abdul; Acta Crystallographica Section E 68 (2012) o2715–o2716; doi:10.1107/S1600536812034903

data_2236435
_publ_section_title
;
 Ethyl
 1-phenyl-2-[4-(trifluoromethoxy)phenyl]-1<i>H</i>-benzimidazole-5-carboxylate
;
_journal_coeditor_code           LH5511
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2715
_journal_page_last               o2716
_journal_paper_doi               10.1107/S1600536812034903
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H17 F3 N2 O3'
_chemical_formula_moiety         'C23 H17 F3 N2 O3'
_chemical_formula_sum            'C23 H17 F3 N2 O3'
_chemical_formula_weight         426.39
_chemical_name_systematic
;
Ethyl
1-phenyl-2-[4-(trifluoromethoxy)phenyl]-1<i>H</i>-benzimidazole-5-carboxylate
;
_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           SHELXL-97
_cell_angle_alpha                76.706(4)
_cell_angle_beta                 83.269(4)
_cell_angle_gamma                81.227(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0204(4)
_cell_length_b                   10.8943(6)
_cell_length_c                   11.4329(7)
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.71
_cell_measurement_theta_min      2.58
_cell_volume                     957.31(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12437
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                3028
_reflns_number_total             4388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5511.cif
_cod_data_source_block           I
_cod_database_code               2236435
_cod_database_fobs_code          2236435