(<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[3-methoxy-2-(<i>p</i>-tolylsulfonyloxy)benzylidene]hydrazine
Chen, Xin; Yu, Ming; Acta Crystallographica Section E 62 (2006) o4468–o4469; doi:10.1107/S1600536806036968

data_2210476
_publ_section_title
(<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[3-methoxy-2-(<i>p</i>-tolylsulfonyloxy)benzylidene]hydrazine
_journal_coeditor_code           AT2110
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4468
_journal_page_last               o4469
_journal_paper_doi               10.1107/S1600536806036968
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H18 N4 O8 S'
_chemical_formula_moiety         'C21 H18 N4 O8 S'
_chemical_formula_sum            'C21 H18 N4 O8 S'
_chemical_formula_weight         486.46
_chemical_name_systematic
;
(E)-1-(2,4-Dinitrophenyl)-2-[3-methoxy-2-(p-
tolylsulfonyloxy)benzylidene]hydrazine
;
_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                 101.556(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9826(14)
_cell_length_b                   16.545(3)
_cell_length_c                   16.664(3)
_cell_measurement_reflns_used    2718
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.50
_cell_volume                     2156.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12063
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0427
_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^)+(0.051P)^2^+0.2099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                2614
_reflns_number_total             4410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210476
_cod_database_fobs_code          2210476