Ethyl 1-[2-(morpholin-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1<i>H</i>-benzimidazole-5-carboxylate
Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o1215–; doi:10.1107/S1600536811014619

data_2230011
_publ_section_title
;
 Ethyl
 1-[2-(morpholin-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1<i>H</i>-benzimidazole-5-carboxylate
;
_journal_coeditor_code           HB5849
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1215
_journal_paper_doi               10.1107/S1600536811014619
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H24 F3 N3 O3'
_chemical_formula_moiety         'C23 H24 F3 N3 O3'
_chemical_formula_sum            'C23 H24 F3 N3 O3'
_chemical_formula_weight         447.45
_chemical_name_systematic
;
Ethyl 1-[2-(morpholin-4-yl)ethyl]-2-[4-(trifluoromethyl)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           SHELXL97
_cell_angle_alpha                96.8680(10)
_cell_angle_beta                 109.6380(10)
_cell_angle_gamma                110.8330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1463(2)
_cell_length_b                   10.5595(2)
_cell_length_c                   11.5775(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.35
_cell_volume                     1050.83(4)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22546
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0561P)^2^+0.2843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                5266
_reflns_number_total             6122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5849.cif
_cod_data_source_block           I
_cod_original_cell_volume        1050.83(3)
_cod_database_code               2230011
_cod_database_fobs_code          2230011