(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-4-(dimethylamino)benzohydrazide
Wei, En-Yu; Acta Crystallographica Section E 68 (2012) o1304–; doi:10.1107/S1600536812013785

data_2234809
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-4-(dimethylamino)benzohydrazide
;
_journal_coeditor_code           SU2400
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1304
_journal_paper_doi               10.1107/S1600536812013785
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 Br N3 O2'
_chemical_formula_moiety         'C16 H16 Br N3 O2'
_chemical_formula_sum            'C16 H16 Br N3 O2'
_chemical_formula_weight         362.23
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-
4-(dimethylamino)benzohydrazide
;
_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                 111.463(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   35.3800(12)
_cell_length_b                   10.4520(10)
_cell_length_c                   18.5070(15)
_cell_measurement_reflns_used    1759
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.26
_cell_volume                     6369.2(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\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  0.1679
_diffrn_reflns_av_sigmaI/netI    0.1894
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25287
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.6526
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.2294
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                2320
_reflns_number_total             6931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2400.cif
_cod_data_source_block           I
_cod_original_cell_volume        6369.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234809
_cod_database_fobs_code          2234809