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_1576242
_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         'C15 H13 F2 N O2 S'
_chemical_formula_sum            'C15 H13 F2 N O2 S'
_chemical_formula_weight         309.32
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.3450(10)
_cell_angle_beta                 96.6850(10)
_cell_angle_gamma                101.6920(10)
_cell_formula_units_Z            2
_cell_length_a                   5.47590(10)
_cell_length_b                   10.6882(2)
_cell_length_c                   12.1415(3)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.67
_cell_volume                     689.61(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13708
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.283
_diffrn_reflns_theta_min         3.673
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6457
_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    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.3432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2396
_reflns_number_total             2538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07904g2.cif
_cod_data_source_block           t_a_CCDC1
_cod_original_cell_volume        689.61(2)
_cod_database_code               1576242
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              35615