Catalytic Asymmetric Epoxidation of Enones Using La-BINOL-Triphenylarsine Oxide Complex: Structural Determination of the Asymmetric Catalyst
Tetsuhiro Nemoto; Takashi Ohshima; Kentaro Yamaguchi; Masakatsu Shibasaki; Journal of the American Chemical Society 123 (2001) 2725–2732; doi:10.1021/ja004201e

data_4115466
_publ_section_title
;
 Catalytic Asymmetric Epoxidation of Enones Using La-BINOL-Triphenylarsine
 Oxide Complex: Structural Determination of the Asymmetric Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2725
_journal_page_last               2732
_journal_paper_doi               10.1021/ja004201e
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C98 H80 As3 La O9'
_chemical_formula_weight         1765.37
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.6048(6)
_cell_length_b                   17.6048(6)
_cell_length_c                   26.653(1)
_cell_measurement_temperature    173.2
_cell_volume                     7153.8(4)
_computing_cell_refinement       P
_computing_data_collection       P
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_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       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42913
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.001(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.845
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     561
_refine_ls_number_reflns         4804
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          5.1410
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4804
_reflns_number_total             6315
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja004201e.cif
_cod_data_source_block           Compound_13
_cod_original_cell_volume        7153.9(5)
_cod_original_sg_symbol_H-M      'P 31 2 1 '
_cod_original_formula_sum        'C98 H80 As3 La O9 '
_cod_database_code               4115466