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_4116104
_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            'C75 H82 Cl2 Cu2 F6 N4 O6 S2'
_chemical_formula_weight         1511.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                69.3870(10)
_cell_angle_beta                 78.2460(10)
_cell_angle_gamma                82.4430(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4466(6)
_cell_length_b                   18.1140(9)
_cell_length_c                   19.5085(6)
_cell_measurement_reflns_used    7111
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      1.13
_cell_volume                     3698.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22072
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7373
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         16082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+6.8481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                13419
_reflns_number_total             16082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994353d_2.cif
_cod_data_source_block           jul199m(compound3)
_cod_database_code               4116104