X-ray investigations of sulfur-containing fungicides. IV. 4'-{[Benzoyl(4-chlorophenylhydrazono)methyl]sulfonyl}acetanilide and 4'-{[benzoyl(4-methoxyphenylhydrazono)methyl]sulfonyl}acetanilide
Wolf, Wojciech M.; Acta Crystallographica Section C 57 (2001) 1112–1115; doi:10.1107/S0108270101010642

data_2012215
_publ_section_title
;
 X-ray investigations of sulfur-containing fungicides. IV.
 4'-{[Benzoyl(4-chlorophenylhydrazono)methyl]sulfonyl}acetanilide and
 4'-{[benzoyl(4-methoxyphenylhydrazono)methyl]sulfonyl}acetanilide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1112
_journal_page_last               1115
_journal_paper_doi               10.1107/S0108270101010642
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C23 H21 N3 O5 S'
_chemical_formula_sum            'C23 H21 N3 O5 S'
_chemical_formula_weight         451.49
_chemical_name_systematic
;
4'-{[benzoyl(4-methoxyphenylhydrazono)methyl]sulfonyl}acetanilide
;
_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'
_audit_creation_method           'manual editing of the SHELXL97 .cif file'
_cell_angle_alpha                90
_cell_angle_beta                 91.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4897(12)
_cell_length_b                   7.4158(9)
_cell_length_c                   25.507(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      4.5
_cell_volume                     2172.6(4)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics
'InsightII (Molecular Simulations, 1997) and XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .920
_diffrn_measured_fraction_theta_max .920
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        18
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .15
_refine_diff_density_max         .22
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.2858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .127
_reflns_number_gt                2647
_reflns_number_total             3823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1471.cif
_cod_data_source_block           II
_cod_original_cell_volume        2172.5(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012215
_cod_database_fobs_code          2012215