Crystal structure of ethyl 2′′,3-dioxo-7′,7a'-dihydro-1′H,3H,3′H-dispiro[benzo[b]thiophene-2,6′-pyrrolo[1,2-c]thiazole-5′,3′′-indoline]-7′-carboxylate
Savithri, M. P.; Suresh, M.; Raghunathan, R.; Raja, R.; SubbiahPandi, A.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o148–; doi:10.1107/S2056989015002030

data_2019854
_publ_section_title
;
 Crystal structure of ethyl
 2&#x2032;&#x2032;,3-dioxo-7&#x2032;,7a'-dihydro-1&#x2032;H,3H,3&#x2032;H-dispiro[benzo[b]thiophene-2,6&#x2032;-pyrrolo[1,2-c]thiazole-5&#x2032;,3&#x2032;&#x2032;-indoline]-7&#x2032;-carboxylate
;
_journal_coeditor_code           SU5067
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o148
_journal_paper_doi               10.1107/S2056989015002030
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H20 N2 O4 S2'
_chemical_formula_moiety         'C23 H20 N2 O4 S2'
_chemical_formula_sum            'C23 H20 N2 O4 S2'
_chemical_formula_weight         452.53
_chemical_name_common
'Ethyl 2'',3-dioxo-1'',2'',3',3'a,4',6'-hexahydro-3<i>H</i>-dispiro[1-benzothiophene-2,2'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-1',3''-indole]-3'-carboxylate'
_chemical_name_systematic
2'',3-Dioxo-7',7a'-dihydro-1'<i>H</i>,3<i>H</i>,3'<i>H</i>-dispiro[benzo[<i>b</i>]thiophene-2,6'-pyrrolo[1,2-<i>c</i>]thiazole-5',3''-indoline]-7'-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                 97.991(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8894(5)
_cell_length_b                   10.2181(4)
_cell_length_c                   17.5044(8)
_cell_measurement_reflns_used    3706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.31
_cell_volume                     2105.91(15)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0443P)^2^+1.0594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3169
_reflns_number_total             3706
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5067sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019854
_cod_database_fobs_code          2019854