Cis-Difluoromethyl Hetarylative Dearomatization by Radical Docking-Migration Cascade
Wang, Jie; Kang, Hao; Yang, Shan; Zhu, Cao; Chen, Xiangyang; Zhu, Chen; Chemical Science  (2025) –; doi:10.1039/D5SC07904G

data_1576241
_publ_section_title
;
 Cis-Difluoromethyl Hetarylative Dearomatization by Radical
 Docking-Migration Cascade
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07904G
_journal_year                    2025
_chemical_formula_moiety         'C24 H17 F2 N3 S'
_chemical_formula_sum            'C24 H17 F2 N3 S'
_chemical_formula_weight         417.46
_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   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                107.7220(10)
_cell_angle_beta                 104.4480(10)
_cell_angle_gamma                111.1170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8850(2)
_cell_length_b                   11.0446(2)
_cell_length_c                   11.2308(2)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      4.94
_cell_volume                     996.54(4)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22553
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.312
_diffrn_reflns_theta_min         4.519
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0482P)^2^+0.3323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3442
_reflns_number_total             3645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07904g2.cif
_cod_data_source_block           t_a
_cod_original_cell_volume        996.54(3)
_cod_database_code               1576241
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              50606