Kinetic Resolution in Asymmetric Epoxidation using Iminium Salt Catalysis
Philip C. Bulman Page; Louise F. Appleby; Yohan Chan; David P. Day; Benjamin R. Buckley; Alexandra M. Z. Slawin; Steven M. Allin; Michael J. McKenzie; Journal of Organic Chemistry 78 (2013) 8074–8082; doi:10.1021/jo401345m

data_4028510
_publ_section_title
;
 Kinetic Resolution in Asymmetric Epoxidation using Iminium Salt Catalysis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8074
_journal_page_last               8082
_journal_paper_doi               10.1021/jo401345m
_journal_volume                  78
_journal_year                    2013
_chemical_absolute_configuration ad
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_chemical_formula_sum            'C26 H27 N O5 S'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                79.31(2)
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_cell_length_a                   8.0808(18)
_cell_length_b                   10.686(4)
_cell_length_c                   14.044(5)
_cell_measurement_reflns_used    3164
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_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.43
_cell_volume                     1151.9(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0607
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_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1388 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.08(14)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1993
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