A Disulfonimide Catalyst for Highly Enantioselective Mukaiyama-Mannich Reaction.
Zhou, Fengtao; Yamamoto, Hisashi; Organic letters 18 (2016) 4974–4977; doi:10.1021/acs.orglett.6b02262

data_1544066
_publ_section_title
;
 A Disulfonimide Catalyst for Highly Enantioselective Mukaiyama-Mannich
 Reaction.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4974
_journal_page_last               4977
_journal_paper_doi               10.1021/acs.orglett.6b02262
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C19 H22 Br N O4'
_chemical_formula_sum            'C19 H22 Br N O4'
_chemical_formula_weight         408.29
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.5367(9)
_cell_length_b                   15.0339(16)
_cell_length_c                   14.7258(16)
_cell_measurement_reflns_used    17521
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.04
_cell_volume                     1889.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20009
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.480
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1855 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.986(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.4811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3633
_reflns_number_total             4319
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol6b02262_si_003.cif
_cod_data_source_block           User-defined
_cod_depositor_comments          'Adding full bibliography for 1544066.cif.'
_cod_original_cell_volume        1889.9(4)
_cod_database_code               1544066