Regioselective postmodification of aryl sulfonyl fluorides <i>via</i> iridium(I)-catalysed C-H borylation.
Wang, Shuting; Tang, Shuai; Han, Xiao-Le; Zhang, Hua; Chemical communications (Cambridge, England) 61 (2025) 18830–18833; doi:10.1039/d5cc04073f

data_7135106
_publ_section_title
;
 Regioselective postmodification of aryl sulfonyl fluorides <i>via</i>
 iridium(I)-catalysed C-H borylation.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18830
_journal_page_last               18833
_journal_paper_doi               10.1039/d5cc04073f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C17 H26 B F O5 S)'
_chemical_formula_sum            'C34 H52 B2 F2 O10 S2'
_chemical_formula_weight         744.49
_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_date             2025-05-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-29 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                69.4010(10)
_cell_angle_beta                 88.0600(10)
_cell_angle_gamma                71.3270(10)
_cell_formula_units_Z            1
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_cell_measurement_reflns_used    9961
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_cell_volume                     905.93(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.955
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13417
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.955
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_diffrn_reflns_theta_max         68.511
_diffrn_reflns_theta_min         4.755
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.893
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0325P)^2^+0.5104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3145
_reflns_number_total             3189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04073f2.cif
_cod_data_source_block           wjyzbq25052601_0m
_cod_depositor_comments          'Adding full bibliography for 7135106.cif.'
_cod_database_code               7135106
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.764
_shelx_estimated_absorpt_t_min   0.601
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C00H(H00F,H00G), C00I(H00H,H00I), C00J(H00J,H00K), C00K(H00L,H00M)
1.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00E(H00E)
1.c Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00D), C00L(H00N,H00O,H00P), C00M(H00Q,H00R,H00S), C00O(H00T,
 H00U,H00V), C00P(H00W,H00X,H00Y)
;
_shelx_res_checksum              97107
_shelx_hkl_checksum              30674
_olex2_submission_special_instructions 'No special instructions were received'