1'-Methyl-4'-phenyl-2''-sulfanylidenedispiro[indoline-3,2'-pyrrolidine-3',5''-1,3-thiazolidine]-2,4''-dione
Natarajan, Sampath; Mathews, Rita; Acta Crystallographica Section E 68 (2012) o343–; doi:10.1107/S1600536811056236

data_2233456
_publ_section_title
;
 1'-Methyl-4'-phenyl-2''-sulfanylidenedispiro[indoline-3,2'-pyrrolidine-3',5''-1,3-thiazolidine]-2,4''-dione
;
_journal_coeditor_code           GO2041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o343
_journal_paper_doi               10.1107/S1600536811056236
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H17 N3 O2 S2'
_chemical_formula_moiety         'C20 H17 N3 O2 S2'
_chemical_formula_sum            'C20 H17 N3 O2 S2'
_chemical_formula_weight         395.49
_chemical_name_systematic
;
1'-Methyl-4'-phenyl-2''-sulfanylidenedispiro[indoline-3,2'-
pyrrolidine-3',5''-1,3-thiazolidine]-2,4''-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.418(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.259(6)
_cell_length_b                   13.359(3)
_cell_length_c                   23.628(5)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     7657(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(XABS; Parkin <i>et al.</i> 1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0495P)^2^+12.0550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                6169
_reflns_number_total             9064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233456
_cod_database_fobs_code          2233456