Photocatalytic cyclization reaction of 2-vinylarylamines with CF<sub>3</sub>SO<sub>2</sub>Na and arylaldehydes to access 3-(2,2,2-trifluoroethyl)-3<i>H</i>-indoles.
Song, Mengda; Leng, Yuting; Xu, Zhiwei; Wu, Yusheng; Wu, Yangjie; Chemical communications (Cambridge, England) 61 (2025) 15626–15629; doi:10.1039/d5cc03496e

data_7134947
_publ_section_title
;
 Photocatalytic cyclization reaction of 2-vinylarylamines with
 CF<sub>3</sub>SO<sub>2</sub>Na and arylaldehydes to access
 3-(2,2,2-trifluoroethyl)-3<i>H</i>-indoles.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15626
_journal_page_last               15629
_journal_paper_doi               10.1039/d5cc03496e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C22 H14 Cl2 F3 N'
_chemical_formula_weight         420.24
_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-2019/3
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.170(2)
_cell_angle_beta                 93.958(2)
_cell_angle_gamma                111.325(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8332(3)
_cell_length_b                   10.9154(2)
_cell_length_c                   11.1884(2)
_cell_measurement_temperature    150(2)
_cell_volume                     964.66(5)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    0.371
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0339P)^2^+0.3439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3262
_reflns_number_total             3936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03496e2.cif
_cod_data_source_block           zy_smd_4k_auto
_cod_depositor_comments
'Adding full bibliography for 7134947--7134948.cif.'
_cod_original_cell_volume        964.66(4)
_cod_database_code               7134947
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              4552
_shelx_hkl_checksum              93517