PyfSeTs as a Novel and Photosensitive Reagent for the Green Light-Induced Arene C-H Selenenylation: A Verstile Strategy for the Synthesis of Aryl Selenides
Shi, Haoliang; Qu, Huorong; Wang, Xinyan; Wei, Jinlian; Wu, Shanchao; Zhang, Yongqiang; Organic & Biomolecular Chemistry  (2025) –; doi:10.1039/D6OB00102E

data_7161065
_publ_section_title
;
 PyfSeTs as a novel and photosensitive reagent for green light-induced
 arene C-H selenenylation: a versatile strategy for the synthesis of aryl
 selenides.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2923
_journal_page_last               2931
_journal_paper_doi               10.1039/d6ob00102e
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C10 F8 N2 Se2'
_chemical_formula_sum            'C10 F8 N2 Se2'
_chemical_formula_weight         458.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.043(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8337(4)
_cell_length_b                   11.1932(5)
_cell_length_c                   24.2439(12)
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      53.163
_cell_measurement_theta_min      3.668
_cell_volume                     2653.7(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40007
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.512
_diffrn_reflns_theta_min         3.667
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.907
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.4625.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00104(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+4.4490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4224
_reflns_number_total             4768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ob00102e2.cif
_cod_data_source_block           shl_y20210103_04_38_0m
_cod_depositor_comments
'Adding full bibliography for 7161064--7161066.cif.'
_cod_database_code               7161065
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.275
_shelx_estimated_absorpt_t_min   0.224
_olex2_refinement_description
;
;
_shelx_res_checksum              81409
_olex2_submission_special_instructions 'No special instructions were received'