(<i>E</i>)-<i>N</i>'-[4-(4-Chlorobenzyloxy)-3-methoxybenzylidene]furan-2-carbohydrazide
Zhao, Yan-Li; Zhang, Qiao-Zhen; Chen, Xin; Yu, Ming; Acta Crystallographica Section E 63 (2007) o2952–o2953; doi:10.1107/S1600536806043807

data_2213640
_publ_section_title
(<i>E</i>)-<i>N</i>'-[4-(4-Chlorobenzyloxy)-3-methoxybenzylidene]furan-2-carbohydrazide
_journal_coeditor_code           AT2139
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2952
_journal_page_last               o2953
_journal_paper_doi               10.1107/S1600536806043807
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H17 Cl N2 O4'
_chemical_formula_moiety         'C20 H17 Cl N2 O4'
_chemical_formula_sum            'C20 H17 Cl N2 O4'
_chemical_formula_weight         384.81
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-[4-(4-Chlorobenzyloxy)-3-methoxybenzylidene]furan-2-\
carbohydrazide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.797(2)
_cell_length_b                   17.456(4)
_cell_length_c                   13.500(3)
_cell_measurement_reflns_used    1668
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.19
_cell_measurement_theta_min      2.86
_cell_volume                     1837.4(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7263
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details 'Flack (1983), with 1134 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                1743
_reflns_number_total             2838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2139.cif
_cod_data_source_block           I
_cod_database_code               2213640