3-[Bis(<i>p</i>-tolylsulfonyl)amino]-<i>N</i>-(4-chlorobenzyl)-6-(3,4-dichlorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide
He, Hai-Yun; Li, Hong-Ze; Yang, Li; Acta Crystallographica Section E 67 (2011) o499–; doi:10.1107/S160053681100290X

data_2229210
_publ_section_title
;
 3-[Bis(<i>p</i>-tolylsulfonyl)amino]-<i>N</i>-(4-chlorobenzyl)-6-(3,4-dichlorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide
;
_journal_coeditor_code           RZ2547
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o499
_journal_paper_doi               10.1107/S160053681100290X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C35 H26 Cl3 N3 O5 S3'
_chemical_formula_moiety         'C35 H26 Cl3 N3 O5 S3'
_chemical_formula_sum            'C35 H26 Cl3 N3 O5 S3'
_chemical_formula_weight         771.15
_chemical_name_systematic
;3-[Bis(<i>p</i>-tolylsulfonyl)amino]-<i>N</i>-(4-chlorobenzyl)-6-(3,4-
dichlorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.314(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8238(8)
_cell_length_b                   9.1634(2)
_cell_length_c                   14.8366(5)
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.0781
_cell_measurement_theta_min      3.0792
_cell_volume                     3430.07(18)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14766
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.69453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4515
_reflns_number_total             7014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2547.cif
_cod_data_source_block           I
_cod_original_cell_volume        3430.07(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229210
_cod_database_fobs_code          2229210