4'-{[Benzoyl(4-nitrophenylhydrazono)methyl]sulfonyl}acetanilide
Wojciech M. Wolf; Acta Crystallographica Section E 58 (2002) o1–o4; doi:10.1107/S1600536801020347

data_2200821
_publ_section_title
;
 4'-{[Benzoyl(4-nitrophenylhydrazono)methyl]sulfonyl}acetanilide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1
_journal_page_last               o4
_journal_paper_doi               10.1107/S1600536801020347
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C22 H18 N4 O6 S'
_chemical_formula_moiety         'C22 H18 N4 O6 S'
_chemical_formula_sum            'C22 H18 N4 O6 S'
_chemical_formula_weight         466.46
_chemical_name_systematic
;
 4^'^-{[benzoyl(4-nitrophenylhydrazono)methyl]sulfonyl}acetanilide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of the SHELXL97 .cif file'
_cell_angle_alpha                94.31(3)
_cell_angle_beta                 90.88(3)
_cell_angle_gamma                94.01(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4610(10)
_cell_length_b                   11.663(2)
_cell_length_c                   24.621(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2130.7(6)
_computing_cell_refinement       'KM-4 User's Guide)'
_computing_data_collection       'KM-4 User's Guide (Kuma, 1991)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki et al., 1995)'
_computing_molecular_graphics    'SYBYL (Tripos, 1996) and XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0517
_diffrn_reflns_av_sigmaI/netI    .0673
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4490
_diffrn_reflns_theta_full        50.10
_diffrn_reflns_theta_max         50.10
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        46
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  .537
_exptl_absorpt_correction_T_min  .463
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1989)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Ellipsoid
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_diff_density_max         .461
_refine_diff_density_min         -.248
_refine_ls_extinction_coef       .0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .1331
_refine_ls_R_factor_gt           .0561
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.8456P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1328
_refine_ls_wR_factor_ref         .1800
_reflns_number_gt                2363
_reflns_number_total             4354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6090.cif
_cod_data_source_block           I
_cod_database_code               2200821
_cod_database_fobs_code          2200821