(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-3,5-dimethoxybenzohydrazide
Hui-Yan Liu; Hai-Ying Wang; Feng Gao; Zai-Sheng Lu; De-Zhong Niu; Acta Crystallographica Section E 62 (2006) o5259–o5260; doi:10.1107/S1600536806043534

data_2210862
_publ_section_title
(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-3,5-dimethoxybenzohydrazide
_journal_coeditor_code           AT2133
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5259
_journal_page_last               o5260
_journal_paper_doi               10.1107/S1600536806043534
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H15 Br N2 O4'
_chemical_formula_moiety         'C16 H15 Br N2 O4'
_chemical_formula_sum            'C16 H15 Br N2 O4'
_chemical_formula_weight         379.21
_chemical_name_systematic
;
 (E)-N'-(5-bromo-2-hydroxybenzylidene)-3,5-dimethoxybenzohydrazide
;
_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                 104.483(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.235(2)
_cell_length_b                   15.973(3)
_cell_length_c                   9.2501(16)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.853
_cell_measurement_theta_min      2.265
_cell_volume                     1607.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8371
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.7304
_exptl_absorpt_correction_T_min  0.5321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0291P)^2^+1.1980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1590
_reflns_number_total             2824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210862
_cod_database_fobs_code          2210862