In situ ortho-lithiation/functionalization of pentafluorosulfanyl arenes
Le, Thanh V.; Daugulis, Olafs; Chemical Communications  (2022) –; doi:10.1039/D1CC06140B

data_7129381
_publ_section_title
;
 &#x000D; In situ ortho-lithiation/functionalization of
 pentafluorosulfanyl arenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06140B
_journal_year                    2022
_chemical_formula_sum            'C10 H16 Br F5 O2 S Si2'
_chemical_formula_weight         431.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.697(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.1980(9)
_cell_length_b                   13.1680(5)
_cell_length_c                   22.6970(8)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.10
_cell_measurement_theta_min      3.88
_cell_volume                     6809.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31467
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.158
_diffrn_reflns_theta_max         66.158
_diffrn_reflns_theta_min         3.877
_exptl_absorpt_coefficient_mu    6.278
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     664
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0506
_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^)+52.3104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5692
_reflns_number_total             5860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06140b2.cif
_cod_data_source_block           XW320_11
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7129381
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.314
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              98298