In Situ Assembled Boronate Ester Assisted Chiral Carboxylic Acid Catalyzed Asymmetric Trans-Aziridinations
Takuya Hashimoto; Alberto Osuna Gálvez; Keiji Maruoka; Journal of the American Chemical Society 135 (2013) 17667–17670; doi:10.1021/ja407764u

data_4121200
_publ_section_title
;
 In Situ Assembled Boronate Ester Assisted Chiral Carboxylic Acid
 Catalyzed Asymmetric Trans-Aziridinations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17667
_journal_page_last               17670
_journal_paper_doi               10.1021/ja407764u
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C33 H34 B Li N2 O6'
_chemical_formula_sum            'C33 H34 B Li N2 O6'
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_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
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_cell_angle_beta                 97.630(6)
_cell_angle_gamma                94.944(6)
_cell_formula_units_Z            1
_cell_length_a                   6.3104(6)
_cell_length_b                   11.2957(10)
_cell_length_c                   11.5156(11)
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.25
_cell_volume                     738.74(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0808
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             302.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1667P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2770
_reflns_number_gt                3215
_reflns_number_total             4319
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja407764u_si_002.cif
_cod_data_source_block           3408
_cod_original_cell_volume        738.74(12)
_cod_database_code               4121200