(<i>E</i>)-<i>N</i>'-[3-Methoxy-4-(4-nitrobenzyloxy)benzylidene]isonicotinohydrazide
Diao, Chun-Hua; Yu, Ming; Acta Crystallographica Section E 62 (2006) o5209–o5210; doi:10.1107/S1600536806042954

data_2211029
_publ_section_title
(<i>E</i>)-<i>N</i>'-[3-Methoxy-4-(4-nitrobenzyloxy)benzylidene]isonicotinohydrazide
_journal_coeditor_code           HB2171
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5209
_journal_page_last               o5210
_journal_paper_doi               10.1107/S1600536806042954
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H18 N4 O5'
_chemical_formula_moiety         'C21 H18 N4 O5'
_chemical_formula_sum            'C21 H18 N4 O5'
_chemical_formula_weight         406.39
_chemical_name_systematic
;
(E)-N'-[3-Methoxy-4-(4-nitrobenzyloxy)benzylidene]isonicotinohydrazide
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.601(5)
_cell_length_b                   10.798(2)
_cell_length_c                   14.698(3)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.30
_cell_measurement_theta_min      2.49
_cell_volume                     3745.7(13)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17920
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1723
_reflns_number_total             3306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2171.cif
_cod_data_source_block           I
_cod_database_code               2211029
_cod_database_fobs_code          2211029