Ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate
Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Acta Crystallographica Section E 68 (2012) o308–o309; doi:10.1107/S1600536811055966

data_2233469
_publ_section_title
;
 Ethyl
 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate
;
_journal_coeditor_code           HB6575
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o308
_journal_page_last               o309
_journal_paper_doi               10.1107/S1600536811055966
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H27 N3 O4'
_chemical_formula_moiety         'C24 H27 N3 O4'
_chemical_formula_sum            'C24 H27 N3 O4'
_chemical_formula_weight         421.49
_chemical_name_systematic
;
Ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-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                86.1620(10)
_cell_angle_beta                 80.9170(10)
_cell_angle_gamma                88.2750(10)
_cell_formula_units_Z            4
_cell_length_a                   10.7455(3)
_cell_length_b                   12.2235(3)
_cell_length_c                   16.1967(4)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      2.52
_cell_volume                     2095.60(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
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47137
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         11119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max_lt       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^)+(0.0777P)^2^+0.7090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                9491
_reflns_number_total             11119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6575.cif
_cod_data_source_block           I
_cod_database_code               2233469
_cod_database_fobs_code          2233469