Development of chiral pincer palladium complexes bearing a pyrroloimidazolone unit. Catalytic use for asymmetric Michael addition.
Takenaka, Kazuhiro; Uozumi, Yasuhiro; Organic letters 6 (2004) 1833–1835; doi:10.1021/ol0494515

data_1507092
_publ_section_title
;
 Development of chiral pincer palladium complexes bearing a
 pyrroloimidazolone unit. Catalytic use for asymmetric Michael addition.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              1833
_journal_page_last               1835
_journal_paper_doi               10.1021/ol0494515
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C41 H45 Cl N4 O2 Pd '
_chemical_formula_sum            'C41 H45 Cl N4 O2 Pd'
_chemical_formula_weight         767.69
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2613(5)
_cell_length_b                   12.4185(5)
_cell_length_c                   23.9133(11)
_cell_measurement_reflns_used    12643
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3641.2(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9938
_diffrn_measured_fraction_theta_max 0.9938
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29095
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4618
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0140
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0000Fo^2^ + 0.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                4226
_reflns_number_total             4617
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol0494515si20040323_110046.cif
_cod_data_source_block           '__KT-060'
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C41 H45 Cl N4 O2 Pd '
_cod_database_code               1507092