Electrophilic Triflyl-arylation and Triflyl-pyridylation by Unsymmetrical Aryl/Pyridyl-λ3-iodonium Salts: Synthesis of Aryl and Pyridyl Triflones.
Das, Prajwalita; Shibata, Norio; The Journal of organic chemistry 82 (2017) 11915–11924; doi:10.1021/acs.joc.7b01690

data_4032771
_publ_section_title
;
 Electrophilic Triflyl-arylation and Triflyl-pyridylation by Unsymmetrical
 Aryl/Pyridyl-\l3-iodonium Salts: Synthesis of Aryl and Pyridyl Triflones.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11915
_journal_page_last               11924
_journal_paper_doi               10.1021/acs.joc.7b01690
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C19 H15 F6 I N O5 S2'
_chemical_formula_sum            'C19 H15 F6 I N O5 S2'
_chemical_formula_weight         642.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.3440
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.1127(2)
_cell_length_b                   21.3124(3)
_cell_length_c                   8.87124(10)
_cell_measurement_reflns_used    22417
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_cell_volume                     2430.75(6)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260.00
_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         -0.820
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5551
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                5130
_reflns_number_total             5551
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo7b01690_si_002.cif
_cod_data_source_block           20150616metaTfMes-2
_cod_depositor_comments          'Adding full bibliography for 4032771.cif.'
_cod_original_cell_volume        2430.74(6)
_cod_database_code               4032771