(<i>E</i>)-2-Methoxy-<i>N</i>'-[3-methoxy-4-(4-nitrobenzyloxy)benzylidene]benzohydrazide monohydrate
Diao, Chun-Hua; Yu, Ming; Acta Crystallographica Section E 62 (2006) o5497–o5498; doi:10.1107/S1600536806046666

data_2211260
_publ_section_title
;(<i>E</i>)-2-Methoxy-<i>N</i>'-[3-methoxy-4-(4-nitrobenzyloxy)benzylidene]benzohydrazide
 monohydrate
;
_journal_coeditor_code           AT2152
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5497
_journal_page_last               o5498
_journal_paper_doi               10.1107/S1600536806046666
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H21 N3 O6, H2 O'
_chemical_formula_moiety         'C23 H21 N3 O6, H2 O'
_chemical_formula_sum            'C23 H23 N3 O7'
_chemical_formula_weight         453.44
_chemical_name_systematic
;
(E)-2-Methoxy-N'-[4-(4-Nitrobenzyloxy)-3-methoxybenzylidene]benzohydrazide
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.436(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.270(6)
_cell_length_b                   8.5936(13)
_cell_length_c                   14.431(2)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.44
_cell_volume                     4384.8(12)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11971
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.074P)^2^+5.1033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                2548
_reflns_number_total             4444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211260
_cod_database_fobs_code          2211260