(<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[4-methoxy-3-(4-methylbenzenesulfonyloxy)benzylidene]hydrazine
Zhang, Qiao-Zhen; Zhao, Yan-Li; Chen, Xin; Yu, Ming; Acta Crystallographica Section E 62 (2006) o4668–o4669; doi:10.1107/S1600536806038414

data_2210486
_publ_section_title
(<i>E</i>)-1-(2,4-Dinitrophenyl)-2-[4-methoxy-3-(4-methylbenzenesulfonyloxy)benzylidene]hydrazine
_journal_coeditor_code           AT2120
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4668
_journal_page_last               o4669
_journal_paper_doi               10.1107/S1600536806038414
_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-[4-methoxy-3-(4-
methylbenzenesulfonyloxy)benzylidene]hydrazine
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.937(4)
_cell_angle_beta                 88.904(5)
_cell_angle_gamma                74.845(5)
_cell_formula_units_Z            2
_cell_length_a                   7.365(2)
_cell_length_b                   12.978(4)
_cell_length_c                   13.547(4)
_cell_measurement_reflns_used    1469
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.88
_cell_volume                     1105.5(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5658
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2342
_reflns_number_total             3876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2120.cif
_cod_data_source_block           I
_cod_database_code               2210486
_cod_database_fobs_code          2210486