<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-3,4-methylenedioxybenzohydrazide
Sang, Ya-Li; Lin, Xue-Song; Acta Crystallographica Section E 65 (2009) o1631–o1632; doi:10.1107/S160053680902282X

data_2222493
_publ_section_title
<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-3,4-methylenedioxybenzohydrazide
_journal_coeditor_code           WN2332
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1631
_journal_page_last               o1632
_journal_paper_doi               10.1107/S160053680902282X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H10 Br2 N2 O4'
_chemical_formula_moiety         'C15 H10 Br2 N2 O4'
_chemical_formula_sum            'C15 H10 Br2 N2 O4'
_chemical_formula_weight         442.07
_chemical_name_systematic
;
<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-3,4-methylenedioxybenzohydrazide
;
_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                76.282(2)
_cell_angle_beta                 78.350(2)
_cell_angle_gamma                75.911(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7930(10)
_cell_length_b                   13.188(2)
_cell_length_c                   13.342(2)
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     1604.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9190
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.073
_exptl_absorpt_correction_T_max  0.4155
_exptl_absorpt_correction_T_min  0.3883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0781P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                4090
_reflns_number_total             6633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2332.cif
_cod_data_source_block           I
_cod_database_code               2222493
_cod_database_fobs_code          2222493