A Brønsted Acid Catalyst for the Enantioselective Protonation Reaction
Cheol Hong Cheon; Hisashi Yamamoto; Journal of the American Chemical Society 130 (2008) 9246–9247; doi:10.1021/ja8041542

data_4108094
_publ_section_title
;
 A Br\/onsted Acid Catalyst for the Enantioselective Protonation Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9246
_journal_page_last               9247
_journal_paper_doi               10.1021/ja8041542
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C58 H72 F3 N Na O6 P S2'
_chemical_formula_weight         1054.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.982(3)
_cell_angle_beta                 69.797(4)
_cell_angle_gamma                79.001(3)
_cell_formula_units_Z            2
_cell_length_a                   13.010(2)
_cell_length_b                   16.696(3)
_cell_length_c                   17.141(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3209.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1293
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38168
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.166
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             1120
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         15071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          10.555
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                5626
_reflns_number_total             15071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8041542-file003.cif
_cod_data_source_block           chch03s
_cod_original_cell_volume        3209.1(10)
_cod_database_code               4108094