(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-2-(4-isobutylphenyl)propanohydrazide
Mohamed, Shaaban K.; Horton, Peter N.; Akkurt, Mehmet; Albayati, Mustafa R.; Abdelhamid, Antar A.; Acta Crystallographica Section E 68 (2012) o2364–o2365; doi:10.1107/S1600536812030322

data_2235868
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-2-(4-isobutylphenyl)propanohydrazide
;
_journal_coeditor_code           IM2391
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2364
_journal_page_last               o2365
_journal_paper_doi               10.1107/S1600536812030322
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H23 Br N2 O2'
_chemical_formula_moiety         'C20 H23 Br N2 O2'
_chemical_formula_sum            'C20 H23 Br N2 O2'
_chemical_formula_weight         403.30
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)-2-(4-
isobutylphenyl)propanohydrazide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.718(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.598(8)
_cell_length_b                   35.455(18)
_cell_length_c                   9.821(5)
_cell_measurement_reflns_used    14415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.3
_cell_volume                     5779(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            52355
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.048
_refine_diff_density_min         -2.391
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression 'Fc* = kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11610
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1019P)^2^+11.0037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2455
_reflns_number_gt                9142
_reflns_number_total             11610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2391.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235868
_cod_database_fobs_code          2235868