Ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-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) o251–o252; doi:10.1107/S1600536811054833

data_2233552
_publ_section_title
;
 Ethyl
 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-1<i>H</i>-benzimidazole-5-carboxylate
;
_journal_coeditor_code           LH5398
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o251
_journal_page_last               o252
_journal_paper_doi               10.1107/S1600536811054833
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H25 N3 O3'
_chemical_formula_moiety         'C23 H25 N3 O3'
_chemical_formula_sum            'C23 H25 N3 O3'
_chemical_formula_weight         391.46
_chemical_name_systematic
;
Ethyl 1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-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                69.6790(10)
_cell_angle_beta                 67.3740(10)
_cell_angle_gamma                70.1350(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9469(3)
_cell_length_b                   10.5845(3)
_cell_length_c                   11.3184(3)
_cell_measurement_reflns_used    8488
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.53
_cell_volume                     1001.77(5)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17976
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0797P)^2^+0.5180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                3768
_reflns_number_total             4530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5398.cif
_cod_data_source_block           I
_cod_database_code               2233552
_cod_database_fobs_code          2233552