Diethyl 2,5-bis[(<i>E</i>)-2-furylmethyleneamino]thiophene-3,4-dicarboxylate
Dufresne, Stéphane; Skene, W. G.; Acta Crystallographica Section E 64 (2008) o710–; doi:10.1107/S1600536808006612

data_2217974
_publ_section_title
;
 Diethyl
 2,5-bis[(<i>E</i>)-2-furylmethyleneamino]thiophene-3,4-dicarboxylate
;
_journal_coeditor_code           NG2429
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o710
_journal_paper_doi               10.1107/S1600536808006612
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H18 N2 O6 S'
_chemical_formula_moiety         'C20 H18 N2 O6 S'
_chemical_formula_sum            'C20 H18 N2 O6 S'
_chemical_formula_weight         414.42
_chemical_name_systematic
;
Diethyl 2,5-bis[(E)-2-furylmethyleneamino]thiophene-3,4-dicarboxylate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.2540(3)
_cell_length_b                   10.1578(3)
_cell_length_c                   46.087(2)
_cell_measurement_reflns_used    26576
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      71.83
_cell_measurement_theta_min      3.84
_cell_volume                     3864.0(2)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'UdMX (Marris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            45562
_diffrn_reflns_theta_full        71.92
_diffrn_reflns_theta_max         71.92
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0.14
_diffrn_standards_interval_time  1080
_diffrn_standards_number         271
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.7810
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details 'Flack (1983), 3551 Friedel pairs'
_refine_ls_abs_structure_Flack   0.021(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0652P)^2^+0.3926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                7164
_reflns_number_total             7392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2429.cif
_cod_data_source_block           I
_cod_database_code               2217974
_cod_database_fobs_code          2217974