1,9'-Dimethyl-2',4'-diphenyl-4',9'-dihydro-2'<i>H</i>-spiro[indoline-3,3'-thiopyrano[2,3-<i>b</i>]indole]-2-thione
Hojabri, Leila; Matloubi, Firouz M.; Khavasi, Hamid Reza; Acta Crystallographica Section E 63 (2007) o1306–o1307; doi:10.1107/S1600536807006174

data_2212597
_publ_section_title
1,9'-Dimethyl-2',4'-diphenyl-4',9'-dihydro-2'<i>H</i>-spiro[indoline-3,3'-thiopyrano[2,3-<i>b</i>]indole]-2-thione
_journal_coeditor_code           HJ3029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1306
_journal_page_last               o1307
_journal_paper_doi               10.1107/S1600536807006174
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H26 N2 S2'
_chemical_formula_sum            'C32 H26 N2 S2'
_chemical_formula_weight         502.67
_chemical_name_systematic
;
1,9'-Dimethyl-2',4'-diphenyl-4',9'-dihydro-2'H-spiro[indoline-3,3'-
thiopyrano[2,3-b]indole]-2-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.192(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9699(13)
_cell_length_b                   12.3375(15)
_cell_length_c                   17.8027(18)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.02
_cell_volume                     2587.6(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12356
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.7891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                4680
_reflns_number_total             5408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2212597
_cod_database_fobs_code          2212597