Evidence for a Boroxinate Based Brønsted Acid Derivative of VAPOL as the Active Catalyst in the Catalytic Asymmetric Aziridination Reaction
Gang Hu; Li Huang; Rui H. Huang; William D. Wulff; Journal of the American Chemical Society 131 (2009) 15615–15617; doi:10.1021/ja904589k

data_4105225
_publ_section_title
;
 Evidence for a Boroxinate Based Br\/onsted Acid Derivative of VAPOL as
 the Active Catalyst in the Catalytic Asymmetric Aziridination Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15615
_journal_page_last               15617
_journal_paper_doi               10.1021/ja904589k
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C59 H49.25 B3 Cl3.25 N O7 S0.75'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.311(3)
_cell_length_b                   18.360(4)
_cell_length_c                   21.044(4)
_cell_measurement_temperature    173(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_number            64900
_diffrn_reflns_theta_full        28.29
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_exptl_absorpt_coefficient_mu    0.259
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_exptl_crystal_F_000             2194
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_refine_diff_density_max         1.106
_refine_diff_density_min         -0.757
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(14)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         13458
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_refine_ls_R_factor_all          0.1545
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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