Direct trifluoromethylselenolations of electron-rich (hetero)aromatic rings with <i>N</i>-trifluoromethylselenolating saccharin.
Gao, Guiya; Xie, Keyi; Shi, Minghui; Gao, Tao; Wang, Zedong; Zhang, Congcong; Wang, Zhentao; Organic & biomolecular chemistry 22 (2024) 7707–7714; doi:10.1039/d4ob01134a

data_7160120
_publ_section_title
;
 Direct trifluoromethylselenolations of electron-rich (hetero)aromatic
 rings with <i>N</i>-trifluoromethylselenolating saccharin.
;
_journal_issue                   37
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7707
_journal_page_last               7714
_journal_paper_doi               10.1039/d4ob01134a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C16 H12 Cl2 F3 N O2 Se'
_chemical_formula_weight         457.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-17 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.672(12)
_cell_angle_gamma                90
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_cell_length_c                   16.411(7)
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_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.142
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.550
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_refine_ls_extinction_coef       0.0353(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0966P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2052
_reflns_number_total             3232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01134a2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7160117--7160120.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7160120
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.676
_shelx_res_checksum              66551