PhI(OCOCF<sub>3</sub>)<sub>2</sub>-mediated metal-free 2,3-difunctionalization of indoles: direct access to carbochalcogenated scaffolds.
Pal, Satyajit; Sarkar, Subhankar; Pramanik, Tanmay; Santra, Sougata; Majee, Adinath; Chemical communications (Cambridge, England) 62 (2026) 3326–3329; doi:10.1039/d5cc05979h

data_7135477
_publ_section_title
;
 PhI(OCOCF<sub>3</sub>)<sub>2</sub>-mediated metal-free
 2,3-difunctionalization of indoles: direct access to carbochalcogenated
 scaffolds.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3326
_journal_page_last               3329
_journal_paper_doi               10.1039/d5cc05979h
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C25 H16 Br N O2 S'
_chemical_formula_sum            'C25 H16 Br N O2 S'
_chemical_formula_weight         474.35
_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-2018/3
_audit_update_record
;
2025-06-22 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.277(2)
_cell_angle_beta                 94.132(2)
_cell_angle_gamma                103.090(2)
_cell_formula_units_Z            2
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_cell_length_b                   8.7891(3)
_cell_length_c                   16.2598(7)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.424
_cell_measurement_theta_min      2.383
_cell_volume                     1022.05(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17275
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.424
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    2.136
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             480.0
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0564
_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^)+(0.1000P)^2^+0.5558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3950
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05979h2.cif
_cod_data_source_block           TP1_a
_cod_original_cell_volume        1022.06(7)
_cod_database_code               7135477
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4425
_shelx_hkl_checksum              61798