Catalytic, Highly Enantio- and Diastereoselective Pinacol Coupling Reaction with a New Tethered Bis(8-quinolinolato) Ligand
Norito Takenaka; Guoyao Xia; Hisashi Yamamoto; Journal of the American Chemical Society 126 (2004) 13198–13199; doi:10.1021/ja045430u

data_4113041
_publ_section_title
;
 Catalytic, Highly Enantio- and Diastereoselective Pinacol Coupling
 Reaction with a New Tethered Bis(8-quinolinolato) Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13198
_journal_page_last               13199
_journal_paper_doi               10.1021/ja045430u
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C50 H48 Br0 Cl Cr N2 O4'
_chemical_formula_weight         828.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.772(4)
_cell_angle_beta                 96.529(4)
_cell_angle_gamma                90.526(4)
_cell_formula_units_Z            4
_cell_length_a                   10.947(3)
_cell_length_b                   20.288(5)
_cell_length_c                   23.757(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5040(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46976
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.9101
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         17728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                7306
_reflns_number_total             17728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045430usi20040729_104326.cif
_cod_data_source_block           nori12s
_cod_database_code               4113041