<i>N</i>-{[4-(4-Methoxybenzenesulfonamido)phenyl]sulfonyl}acetamide
Mustafa, Ghulam; Akkurt, Mehmet; Khan, Islam Ullah; Naseem, Rahat; Sajjad, Beenish; Acta Crystallographica Section E 66 (2010) o1768–; doi:10.1107/S1600536810023925

data_2226493
_publ_section_title
;
 <i>N</i>-{[4-(4-Methoxybenzenesulfonamido)phenyl]sulfonyl}acetamide
;
_journal_coeditor_code           HB5502
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1768
_journal_paper_doi               10.1107/S1600536810023925
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H16 N2 O6 S2'
_chemical_formula_moiety         'C15 H16 N2 O6 S2'
_chemical_formula_sum            'C15 H16 N2 O6 S2'
_chemical_formula_weight         384.44
_chemical_name_systematic
;
<i>N</i>-{[4-(4-Methoxybenzenesulfonamido)phenyl]sulfonyl}acetamide
;
_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
_cell_angle_beta                 94.040(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3651(10)
_cell_length_b                   20.551(3)
_cell_length_c                   15.034(2)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      2.89
_cell_volume                     1653.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) 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 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.2097
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13678
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0838
_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^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                1608
_reflns_number_total             3771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5502.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226493
_cod_database_fobs_code          2226493