Methyl 3-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1-methyl-4-(4-methylphenyl)-2'-oxopyrrolidine-2-spiro-3'-1-benzimidazole-3-carboxylate
Selvanayagam, S.; Sridhar, B.; Ravikumar, K.; Kathiravan, S.; Raghunathan, R.; Acta Crystallographica Section E 66 (2010) o2508–o2509; doi:10.1107/S1600536810035312

data_2227227
_publ_section_title
;
 Methyl
 3-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1-methyl-4-(4-methylphenyl)-2'-oxopyrrolidine-2-spiro-3'-1-benzimidazole-3-carboxylate
;
_journal_coeditor_code           BT5341
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2508
_journal_page_last               o2509
_journal_paper_doi               10.1107/S1600536810035312
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H28 N4 O3'
_chemical_formula_moiety         'C29 H28 N4 O3'
_chemical_formula_sum            'C29 H28 N4 O3'
_chemical_formula_weight         480.55
_chemical_name_systematic
;
Methyl 3-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1-methyl-4-(4-methylphenyl)-2'-
oxopyrrolidine-2-spiro-3'-1-benzimidazole-3-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                79.9600(10)
_cell_angle_beta                 69.5390(10)
_cell_angle_gamma                85.3580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7605(5)
_cell_length_b                   11.2823(6)
_cell_length_c                   12.2333(7)
_cell_measurement_reflns_used    8628
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.0
_cell_volume                     1242.53(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0777P)^2^+0.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                5041
_reflns_number_total             5705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5341.cif
_cod_data_source_block           I
_cod_database_code               2227227
_cod_database_fobs_code          2227227