Catalytic alkoxysilylation of C–H bonds with tert-butyl-substituted alkoxysilyldiazenes
Saadi, Lamine; Valade, Loïc; Chauvier, Clément; Chemical Science 16 (2025) 9794–9801; doi:10.1039/D5SC02059J

data_1574492
_publ_section_title
;
 Catalytic alkoxysilylation of C--H bonds with tert-butyl-substituted
 alkoxysilyldiazenes
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              9794
_journal_page_last               9801
_journal_paper_doi               10.1039/D5SC02059J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C18 H23 F O Si'
_chemical_formula_sum            'C18 H23 F O Si'
_chemical_formula_weight         302.45
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-26 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                78.849(4)
_cell_angle_beta                 85.474(4)
_cell_angle_gamma                86.837(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8159(8)
_cell_length_b                   10.7178(11)
_cell_length_c                   12.2818(13)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.32
_cell_volume                     876.79(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5756
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        23.252
_diffrn_reflns_theta_max         23.252
_diffrn_reflns_theta_min         1.694
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0765
_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^)+(0.0068P)^2^+2.7991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                1521
_reflns_number_total             2429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02059j2.cif
_cod_data_source_block           las181
_cod_depositor_comments
'Adding full bibliography for 1574491--1574492.cif.'
_cod_database_code               1574492
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              82585