Structural Origins of a Dramatic Variation in Catalyst Efficiency in Enantioselective Alkene Aziridination: Implications for Design of Ligands Based on Chiral Biaryldiamines
Christopher J. Sanders; Kevin M. Gillespie; David Bell; Peter Scott; Journal of the American Chemical Society 122 (2000) 7132–7133; doi:10.1021/ja994353d

data_4116103
_publ_section_title
;
 Structural Origins of a Dramatic Variation in Catalyst Efficiency in
 Enantioselective Alkene Aziridination: Implications for Design of Ligands
 Based on Chiral Biaryldiamines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7132
_journal_page_last               7133
_journal_paper_doi               10.1021/ja994353d
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C34 H26 B Cl8 Cu F4 N4'
_chemical_formula_weight         924.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2095(5)
_cell_length_b                   23.9347(5)
_cell_length_c                   25.5398(10)
_cell_measurement_reflns_used    16689
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.59
_cell_volume                     8074.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30543
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       Block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.131
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.162
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                4473
_reflns_number_total             5276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994353d_1.cif
_cod_data_source_block           cudo_in_JA994353D-19-294(compound1)
_cod_database_code               4116103