Copper-catalyzed asymmetric addition of arylboronates to isatins: a catalytic cycle involving alkoxocopper intermediates
Shintani, Ryo; Takatsu, Keishi; Hayashi, Tamio; Chemical Communications (Cambridge, United Kingdom) 46 (2010) 6822–6824; doi:10.1039/c0cc01635g

data_7112849
_publ_section_title
;
 Copper-catalyzed asymmetric addition of arylboronates to isatins:
 a catalytic cycle involving alkoxocopper intermediates
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   36
_journal_name_full
'Chemical Communications (Cambridge, United Kingdom)'
_journal_page_first              6822
_journal_page_last               6824
_journal_paper_doi               10.1039/c0cc01635g
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C36 H30 Cl F N2 O3 '
_chemical_formula_sum            'C36 H30 Cl F N2 O3'
_chemical_formula_weight         593.10
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      78
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.339(2)
_cell_length_b                   9.339(2)
_cell_length_c                   34.336(6)
_cell_measurement_reflns_used    25931
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2994.7(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            29293
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.66
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3368 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     419
_refine_ls_number_reflns         24476
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
26.3839 24.6720 7.9365
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                24341
_reflns_number_total             6852
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0cc01635g.txt
_cod_data_source_block           91218yuki
_cod_original_cell_volume        2994.8(11)
_cod_original_formula_sum        'C36 H30 Cl F N2 O3 '
_cod_database_code               7112849