Design of New Chiral Phase-Transfer Catalysts with Dual Functions for Highly Enantioselective Epoxidation of α,β-Unsaturated Ketones
Takashi Ooi; Daisuke Ohara; Masazumi Tamura; Keiji Maruoka; Journal of the American Chemical Society 126 (2004) 6844–6845; doi:10.1021/ja048600b

data_4112628
_publ_contact_author_email       maruoka@kuchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-753-4000
_publ_contact_author_name        'Keiji Maruoka'
_publ_contact_author_phone       +81-75-753-4041
_publ_section_title
;
 Design of New Chiral Phase-Transfer Catalysts with Dual Functions for
 Highly Enantioselective Epoxidation of \a,\b-Unsaturated Ketones
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6844
_journal_page_last               6845
_journal_paper_doi               10.1021/ja048600b
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C152 H112.50 F6 N O4.25 P '
_chemical_formula_sum            'C152 H112.5 F6 N O4.25 P'
_chemical_formula_weight         2166.03
_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'
_audit_creation_date             2003-12-25
_audit_creation_method           'by CrystalStructure 2003'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3108(7)
_cell_length_b                   18.1981(9)
_cell_length_c                   40.7902(13)
_cell_measurement_reflns_used    80854
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.7
_cell_volume                     12849.9(9)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 2003'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            161437
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.50
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       prism
_exptl_crystal_F_000             4538.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.95
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  19822 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         18992
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0074Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                18788
_reflns_number_total             42673
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja048600bsi20040311_101934.cif
_cod_data_source_block           '__ohhara'
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_formula_sum        'C152 H112.50 F6 N O4.25 P '
_cod_database_code               4112628