<i>N</i>-(2-Formylphenyl)-4-methyl-<i>N</i>-[(4-methylphenyl)sulfonyl]benzenesulfonamide
Kim, Sung-Gon; Acta Crystallographica Section E 70 (2014) o660–; doi:10.1107/S1600536814010666

data_2239558
_publ_section_title
;
 <i>N</i>-(2-Formylphenyl)-4-methyl-<i>N</i>-[(4-methylphenyl)sulfonyl]benzenesulfonamide
;
_journal_coeditor_code           XU5787
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o660
_journal_paper_doi               10.1107/S1600536814010666
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H19 N O5 S2'
_chemical_formula_moiety         'C21 H19 N O5 S2'
_chemical_formula_sum            'C21 H19 N O5 S2'
_chemical_formula_weight         429.49
_chemical_name_systematic
<i>N</i>-(2-Formylphenyl)-4-methyl-<i>N</i>-[(4-methylphenyl)sulfonyl]benzenesulfonamide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5505(6)
_cell_length_b                   7.8816(3)
_cell_length_c                   16.6876(7)
_cell_measurement_reflns_used    5757
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.52
_cell_volume                     1985.03(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAIN (Bruker, 2007)T'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14091
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0595P)^2^+2.1799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                3099
_reflns_number_total             4943
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5787sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239558
_cod_database_fobs_code          2239558