Mechanism of Enantioselective C-C Bond Formation with Bifunctional Chiral Ru Catalysts: NMR and DFT Study
Ilya D. Gridnev; Masahito Watanabe; Hui Wang; Takao Ikariya; Journal of the American Chemical Society 132 (2010) 16637–16650; doi:10.1021/ja107597w

data_4103553
_publ_section_title
;
 Mechanism of Enantioselective C-C Bond Formation with Bifunctional Chiral
 Ru Catalysts: NMR and DFT Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16637
_journal_page_last               16650
_journal_paper_doi               10.1021/ja107597w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C35 H42 N2 O5 S Ru '
_chemical_formula_sum            'C35 H42 N2 O5 Ru S'
_chemical_formula_weight         703.86
_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                   9.319(3)
_cell_length_b                   14.771(4)
_cell_length_c                   23.304(2)
_cell_measurement_reflns_used    151
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.2
_cell_volume                     3207.8(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.11'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9077
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.98
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.64
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3745 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5577
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0961P)^2^+6.7148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                4987
_reflns_number_total             8888
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja107597w_si_002.cif
_cod_data_source_block           '__process-1'
_cod_original_cell_volume        3207.5(14)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C35 H42 N2 O5 S Ru '
_cod_database_code               4103553