Isothiourea-Catalyzed Enantioselective Addition of 4-Nitrophenyl Esters to Iminium Ions
Arokianathar, Jude N.; Frost, Aileen B.; Slawin, Alexandra M. Z.; Stead, Darren; Smith, Andrew D.; ACS Catalysis 8 (2018) 1153–; doi:10.1021/acscatal.7b02697

data_4514358
_publ_section_title
;
 Isothiourea-Catalyzed Enantioselective Addition of 4-Nitrophenyl Esters
 to Iminium Ions
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              1153
_journal_paper_doi               10.1021/acscatal.7b02697
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C30 H27.67 Br N2 O1.33'
_chemical_formula_sum            'C30 H27.67 Br N2 O1.33'
_chemical_formula_weight         517.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-10-19
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                81.051(14)
_cell_angle_beta                 77.873(12)
_cell_angle_gamma                82.012(13)
_cell_formula_units_Z            6
_cell_length_a                   14.476(3)
_cell_length_b                   17.657(4)
_cell_length_c                   18.147(4)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    93
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.30
_cell_volume                     4452.5(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2363
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43149
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.473
_diffrn_reflns_theta_min         2.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1603.86
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     947
_refine_ls_number_reflns         16267
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2852
_refine_ls_R_factor_gt           0.1239
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2958
_refine_ls_wR_factor_ref         0.4058
_reflns_number_gt                5513
_reflns_number_total             16267
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs7b02697_si_002.cif
_cod_data_source_block           31major
_cod_depositor_comments
'Adding full bibliography for 4514357--4514358.cif.'
_cod_database_code               4514358
_shelx_res_checksum              82659
_shelx_hkl_checksum              21665