(<i>E</i>)-<i>N</i>'-[4-(4-Chlorobenzoyloxy)-3-methoxybenzylidene]isonicotinohydrazide
Han, Jian-Rong; Wang, Hui-Jun; Zhen, Xiao-Li; Tian, Xia; Acta Crystallographica Section E 63 (2007) o4013–o4013; doi:10.1107/S1600536807043395

data_2215506
_publ_contact_author_email       han_jianrong@163.com
_publ_contact_author_fax         086(0311)87828831
_publ_contact_author_phone       086(0311)96707094
_publ_section_title
(<i>E</i>)-<i>N</i>'-[4-(4-Chlorobenzoyloxy)-3-methoxybenzylidene]isonicotinohydrazide
_journal_coeditor_code           HB2532
_journal_date_accepted           2007-09-04
_journal_date_recd_electronic    2007-09-04
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4013
_journal_page_last               o4013
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807043395
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H16 Cl N3 O4'
_chemical_formula_moiety         'C21 H16 Cl N3 O4'
_chemical_formula_sum            'C21 H16 Cl N3 O4'
_chemical_formula_weight         409.82
_chemical_name_systematic
;
(E)-N'-[4-(4-Chlorobenzoyloxy)-3-methoxybenzylidene]isonicotinohydrazide
;
_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                 99.472(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.746(6)
_cell_length_b                   12.011(3)
_cell_length_c                   7.700(2)
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      3.17
_cell_volume                     1983.8(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         0.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.6687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2457
_reflns_number_total             4047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2532.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215506
_cod_database_fobs_code          2215506