Domino Approach to Benzofurans by the Sequential Sonogashira/Hydroalkoxylation Couplings Catalyzed by New N-Heterocyclic-Carbene-Palladium Complexes
Zanardi, Alessandro; Mata, José A.; Peris, Eduardo; Organometallics 28 (2009) 4335–; doi:10.1021/om900358r

data_4069693
_publ_section_title
;
 Domino Approach to Benzofurans by the Sequential
 Sonogashira/Hydroalkoxylation Couplings Catalyzed by New
 N-Heterocyclic-Carbene-Palladium Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4335
_journal_paper_doi               10.1021/om900358r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C15 H19 Cl4 N5 Pd2'
_chemical_formula_sum            'C15 H19 Cl4 N5 Pd2'
_chemical_formula_weight         623.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                84.508(3)
_cell_angle_beta                 80.142(2)
_cell_angle_gamma                88.531(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4373(10)
_cell_length_b                   9.2156(11)
_cell_length_c                   14.2393(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1085.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7277
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method CH2Cl2/n-hexanes
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.159
_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     235
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0474P)^2^+0.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                3042
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900358r_si_001.cif
_cod_data_source_block           Compound_1
_cod_database_code               4069693