Crystal structure of ethyl (2<i>S</i>,2'<i>R</i>)-1'-benzyl-3-oxo-3<i>H</i>-dispiro[1-benzothiophene-2,3'-pyrrolidine-2',11''-indeno[1,2-<i>b</i>]quinoxaline]-4'-carboxylate
Govindaraj, J.; Raja, R.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A.; Acta Crystallographica Section E 71 (2015) o195–o196; doi:10.1107/S2056989015003187

data_2240445
_publ_section_title
;
 Crystal structure of ethyl
 (2<i>S</i>,2'<i>R</i>)-1'-benzyl-3-oxo-3<i>H</i>-dispiro[1-benzothiophene-2,3'-pyrrolidine-2',11''-indeno[1,2-<i>b</i>]quinoxaline]-4'-carboxylate
;
_journal_coeditor_code           HB7364
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o195
_journal_page_last               o196
_journal_paper_doi               10.1107/S2056989015003187
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C35 H27 N3 O3 S'
_chemical_formula_moiety         'C35 H27 N3 O3 S'
_chemical_formula_sum            'C35 H27 N3 O3 S'
_chemical_formula_weight         569.66
_chemical_name_systematic
;Ethyl
(2<i>S</i>,2'<i>R</i>)-1'-benzyl-3-oxo-3<i>H</i>-dispiro[1-benzothiophene-2,3'-pyrrolidine-2',11''-indeno[1,2-<i>b</i>]quinoxaline]-4'-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3893(5)
_cell_length_b                   15.1181(7)
_cell_length_c                   16.7136(7)
_cell_measurement_reflns_used    7078
_cell_measurement_temperature    293(2)
_cell_volume                     2827.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26003
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7078
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0446P)^2^+0.8872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                4934
_reflns_number_total             7078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7364sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240445
_cod_database_fobs_code          2240445