(<i>E</i>)-<i>N</i>'-[3-Methoxy-4-(4-nitrobenzyloxy)benzylidene]thiophene-2-carbohydrazide
Diao, Chun-Hua; Yu, Ming; Acta Crystallographica Section E 62 (2006) o5441–o5442; doi:10.1107/S1600536806046162

data_2211391
_publ_section_title
(<i>E</i>)-<i>N</i>'-[3-Methoxy-4-(4-nitrobenzyloxy)benzylidene]thiophene-2-carbohydrazide
_journal_coeditor_code           FL2072
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5441
_journal_page_last               o5442
_journal_paper_doi               10.1107/S1600536806046162
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H17 N3 O5 S'
_chemical_formula_moiety         'C20 H17 N3 O5 S'
_chemical_formula_sum            'C20 H17 N3 O5 S'
_chemical_formula_weight         411.44
_chemical_name_systematic
;
(E)-N'-[3-Methoxy-4-(4-nitrobenzyloxy)benzylidene]thiophene-2-carbohydrazide
;
_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           SHELXL97
_cell_angle_alpha                90.89(3)
_cell_angle_beta                 98.02(3)
_cell_angle_gamma                92.96(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3628(17)
_cell_length_b                   9.6991(19)
_cell_length_c                   11.635(2)
_cell_measurement_reflns_used    2023
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.52
_cell_volume                     933.0(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5786
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0475
_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^)+(0.07P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                2220
_reflns_number_total             3272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2072.cif
_cod_data_source_block           I
_cod_database_code               2211391
_cod_database_fobs_code          2211391