Organocatalytic Kinetic Resolution of Sulfoximines.
Dong, Shunxi; Frings, Marcus; Cheng, Hanchao; Wen, Jian; Zhang, Duo; Raabe, Gerhard; Bolm, Carsten; Journal of the American Chemical Society 138 (2016) 2166–2169; doi:10.1021/jacs.6b00143

data_4130097
_publ_section_title
;
 Organocatalytic Kinetic Resolution of Sulfoximines.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2166
_journal_page_last               2169
_journal_paper_doi               10.1021/jacs.6b00143
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C36 H56 B2 F8 N6'
_chemical_formula_sum            'C36 H56 B2 F8 N6'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.3232(4)
_cell_length_b                   9.8579(5)
_cell_length_c                   43.235(2)
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.20
_cell_measurement_theta_min      4.09
_cell_volume                     3973.6(3)
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_detector       'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'micro source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            44456
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    .843
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .688
_refine_diff_density_min         -.305
_refine_ls_abs_structure_details 'Flack parameter'
_refine_ls_abs_structure_Flack   0.066(145)
_refine_ls_extinction_coef       4430(1012)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_ref   1.007
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_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[7.0\s^2^(F)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .053
_reflns_d_resolution_high        .835
_reflns_d_resolution_low         21.524
_reflns_Friedel_coverage         .755
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              51
_reflns_limit_l_min              0
_reflns_number_gt                6924
_reflns_number_total             6970
_reflns_threshold_expression     'I > 2.00 sig(I)'
_cod_data_source_file            ja6b00143_si_002.cif
_cod_data_source_block           gr0799
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_database_code               4130097