<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-hydroxyphenyl)(phenyl)methylene]benzohydrazide
Zheng, Chang-Zheng; Ji, Chang-You; Chang, Xiu-Li; Acta Crystallographica Section E 65 (2009) o641–; doi:10.1107/S1600536809002918

data_2221148
_publ_section_title
<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-hydroxyphenyl)(phenyl)methylene]benzohydrazide
_journal_coeditor_code           NG2531
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o641
_journal_paper_doi               10.1107/S1600536809002918
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H15 Br N2 O2'
_chemical_formula_moiety         'C20 H15 Br N2 O2'
_chemical_formula_sum            'C20 H15 Br N2 O2'
_chemical_formula_weight         395.25
_chemical_name_systematic
;
<i>N</i>'-[(E)-(5-Bromo-2-hydroxyphenyl)(phenyl)methylene]benzohydrazide
;
_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                 94.546(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.505(5)
_cell_length_b                   13.761(4)
_cell_length_c                   7.219(2)
_cell_measurement_reflns_used    1125
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.91
_cell_measurement_theta_min      2.33
_cell_volume                     1733.5(9)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9019
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0439
_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^)+(0.038P)^2^+0.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                1722
_reflns_number_total             3078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2531.cif
_cod_data_source_block           I
_cod_original_cell_volume        1733.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221148
_cod_database_fobs_code          2221148