(<i>E</i>)-<i>N</i>'-(3,5-Dichloro-2-hydroxybenzylidene)-2-methoxybenzohydrazide
Li, Xiao-Yan; Acta Crystallographica Section E 67 (2011) o1798–; doi:10.1107/S160053681102366X

data_2230826
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(3,5-Dichloro-2-hydroxybenzylidene)-2-methoxybenzohydrazide
;
_journal_coeditor_code           OM2438
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1798
_journal_paper_doi               10.1107/S160053681102366X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H12 Cl2 N2 O3'
_chemical_formula_moiety         'C15 H12 Cl2 N2 O3'
_chemical_formula_sum            'C15 H12 Cl2 N2 O3'
_chemical_formula_weight         339.17
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(3,5-Dichloro-2-hydroxybenzylidene)-2-
methoxybenzohydrazide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 96.683(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.845(7)
_cell_length_b                   12.771(8)
_cell_length_c                   10.856(7)
_cell_measurement_reflns_used    816
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.4
_cell_volume                     1493.4(17)
_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  '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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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
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_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4586
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.277
_refine_diff_density_min         -0.278
_refine_ls_abs_structure_details 'Flack (1983), 1272 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2011
_reflns_number_total             2978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2438.cif
_cod_data_source_block           I
_cod_original_cell_volume        1493.4(16)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2230826
_cod_database_fobs_code          2230826