Photoredox-catalyzed cascade difluoromethylation/SO2 reintegration/polyfluoroarylation of conjugated dienes with a bifunctional CF2HSO2Na reagent
Jiao, Kehan; Guo, Yunliang; Xia, Jiuli; Chen, Kaixuan; Zhu, Lihan; Dong, Ying; Qu, Jiao; Zheng, Guangfan; Sun, Jiaqiong; Xiong, Tao; Zhang, Qian; Green Chemistry 28 (2026) 3215–3225; doi:10.1039/D5GC05765E

data_7251606
_publ_section_title
;
 Photoredox-catalyzed cascade difluoromethylation/SO2
 reintegration/polyfluoroarylation of conjugated dienes with a
 bifunctional CF2HSO2Na reagent
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              3215
_journal_page_last               3225
_journal_paper_doi               10.1039/D5GC05765E
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         '2(C21 H18 F6 O4 S)'
_chemical_formula_sum            'C42 H36 F12 O8 S2'
_chemical_formula_weight         960.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-03 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.148(3)
_cell_angle_beta                 87.326(2)
_cell_angle_gamma                88.241(2)
_cell_formula_units_Z            1
_cell_length_a                   5.6107(4)
_cell_length_b                   10.2669(8)
_cell_length_c                   18.5433(15)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.887
_cell_measurement_theta_min      2.224
_cell_volume                     1065.26(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33827
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1121P)^2^+0.7445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3545
_reflns_number_total             4201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc05765e2.cif
_cod_data_source_block           mo_zhenggf250512_1_0m
_cod_database_code               7251606
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.955
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C18(H18), C19(H19), C25(H25)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'