(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide
Wang, Yu-Min; Zhao, Zhen-Dong; Chen, Yu-Xiang; Bi, Liang-Wu; Acta Crystallographica Section E 64 (2008) o2459–; doi:10.1107/S1600536808039044

data_2220058
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide
;
_journal_coeditor_code           AT2683
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2459
_journal_paper_doi               10.1107/S1600536808039044
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H17 Cl N2 O4'
_chemical_formula_moiety         'C17 H17 Cl N2 O4'
_chemical_formula_sum            'C17 H17 Cl N2 O4'
_chemical_formula_weight         348.78
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-3,4,5-trimethoxybenzohydrazide
;
_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                101.055(7)
_cell_angle_beta                 92.362(7)
_cell_angle_gamma                101.459(7)
_cell_formula_units_Z            2
_cell_length_a                   5.119(2)
_cell_length_b                   8.210(4)
_cell_length_c                   20.276(9)
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.586
_cell_volume                     816.9(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4307
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.386
_refine_ls_extinction_coef       0.060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0602P)^2^+0.4783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                2497
_reflns_number_total             2860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2683.cif
_cod_data_source_block           I
_cod_original_cell_volume        816.9(7)
_cod_database_code               2220058
_cod_database_fobs_code          2220058