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

data_7129383
_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 F6 O2 S Si2'
_chemical_formula_weight         370.47
_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
;
2021-08-20 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.4300(10)
_cell_angle_beta                 85.9810(10)
_cell_angle_gamma                68.9520(10)
_cell_formula_units_Z            6
_cell_length_a                   11.6888(5)
_cell_length_b                   12.0275(5)
_cell_length_c                   18.7864(7)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      22.90
_cell_volume                     2458.52(17)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35068
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.552
_diffrn_reflns_theta_max         66.552
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5756
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0402P)^2^+1.9437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7741
_reflns_number_total             8368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06140b2.cif
_cod_data_source_block           XW318_10
_cod_database_code               7129383
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              59961