<i>N</i>-(2-Formylphenyl)-4-methoxy-<i>N</i>-(4-methoxyphenylsulfonyl)benzenesulfonamide
Abbassi, Najat; Rakib, El Mostapha; Hannioui, Abdellah; Zouihri, Hafid; Acta Crystallographica Section E 67 (2011) o3304–; doi:10.1107/S1600536811047192

data_2232590
_publ_section_title
;
 <i>N</i>-(2-Formylphenyl)-4-methoxy-<i>N</i>-(4-methoxyphenylsulfonyl)benzenesulfonamide
;
_journal_coeditor_code           BT5702
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3304
_journal_paper_doi               10.1107/S1600536811047192
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H19 N O7 S2'
_chemical_formula_moiety         'C21 H19 N O7 S2'
_chemical_formula_sum            'C21 H19 N O7 S2'
_chemical_formula_weight         461.49
_chemical_name_systematic
;
<i>N</i>-(2-Formylphenyl)-4-methoxy-<i>N</i>-(4-
methoxyphenylsulfonyl)benzenesulfonamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0559(3)
_cell_length_b                   25.8904(10)
_cell_length_c                   9.3844(3)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    312
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.7
_cell_volume                     2140.17(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37297
_diffrn_reflns_theta_full        32.86
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0614P)^2^+0.4769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4874
_reflns_number_total             7971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5702.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232590
_cod_database_fobs_code          2232590