2-(2,3-Dioxoindolin-1-yl)ethyl 4-(4-nitrophenyl)piperazine-1-carbodithioate
Wang, Yao; Wan, Chong-Qing; Cao, Sheng-Li; Zheng, Tingting; Acta Crystallographica Section E 66 (2010) o2243–; doi:10.1107/S1600536810030618

data_2228177
_publ_section_title
;
 2-(2,3-Dioxoindolin-1-yl)ethyl
 4-(4-nitrophenyl)piperazine-1-carbodithioate
;
_journal_coeditor_code           ZQ2052
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2243
_journal_paper_doi               10.1107/S1600536810030618
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H20 N4 O4 S2'
_chemical_formula_moiety         'C21 H20 N4 O4 S2'
_chemical_formula_sum            'C21 H20 N4 O4 S2'
_chemical_formula_weight         456.53
_chemical_name_systematic
;
2-(2,3-Dioxoindolin-1-yl)ethyl 4-(4-nitrophenyl)piperazine-1-carbodithioate
;
_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                 103.1850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.4244(8)
_cell_length_b                   6.8754(2)
_cell_length_c                   17.9938(4)
_cell_measurement_reflns_used    8247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.173
_cell_measurement_theta_min      2.323
_cell_volume                     4146.53(18)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25340
_diffrn_reflns_theta_full        29.82
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.1993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                4309
_reflns_number_total             5843
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228177
_cod_database_fobs_code          2228177