Lewis Acid Catalyzed Dynamic Kinetic Asymmetric Transformation of Racemic N-Sulfonylaziridines.
Yang, Pei-Jun; Qi, Ling; Liu, Zhen; Yang, Gaosheng; Chai, Zhuo; Journal of the American Chemical Society 140 (2018) 17211–17217; doi:10.1021/jacs.8b10217

data_4133464
_publ_section_title
;
 Lewis Acid Catalyzed Dynamic Kinetic Asymmetric Transformation of Racemic
 N-Sulfonylaziridines.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17211
_journal_page_last               17217
_journal_paper_doi               10.1021/jacs.8b10217
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C34 H43 Br N2 O4 S Si'
_chemical_formula_weight         683.76
_chemical_name_common            3ag
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                76.1180(10)
_cell_angle_beta                 89.8030(10)
_cell_angle_gamma                84.0210(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8977(8)
_cell_length_b                   12.0770(8)
_cell_length_c                   12.1695(8)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.32
_cell_volume                     1687.89(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.316
_diffrn_reflns_theta_min         1.721
_exptl_absorpt_coefficient_mu    1.354
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.5375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4515
_reflns_number_total             6164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10217_si_003.cif
_cod_data_source_block           test_0m_a
_cod_database_code               4133464
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.773
_shelx_res_checksum              14462
_shelx_hkl_checksum              13131