Dimethyl 2-(1-benzyl-2-oxoindolin-3-ylidene)-1,3-dithiole-4,5-dicarboxylate
Bazgir, Ayoob; Acta Crystallographica Section E 67 (2011) o482–; doi:10.1107/S1600536811002613

data_2228981
_publ_section_title
;
 Dimethyl
 2-(1-benzyl-2-oxoindolin-3-ylidene)-1,3-dithiole-4,5-dicarboxylate
;
_journal_coeditor_code           BT5465
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o482
_journal_paper_doi               10.1107/S1600536811002613
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H17 N1 O5 S2'
_chemical_formula_moiety         'C22 H17 N1 O5 S2'
_chemical_formula_sum            'C22 H17 N O5 S2'
_chemical_formula_weight         439.51
_chemical_name_systematic
;
Dimethyl 2-(1-benzyl-2-oxoindolin-3-ylidene)-1,3-dithiole-4,5-dicarboxylate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.319(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.923(2)
_cell_length_b                   9.3615(5)
_cell_length_c                   15.0531(12)
_cell_measurement_reflns_used    14881
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.29
_cell_volume                     3996.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14881
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+2.5812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                4206
_reflns_number_total             5379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5465.cif
_cod_data_source_block           I
_cod_original_cell_volume        3996.6(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H17 N1 O5 S2'
_cod_database_code               2228981
_cod_database_fobs_code          2228981