Regioselective C(sp<sup>3</sup>)-H borylation <i>via</i> a diarylboryl anion surrogate in sp<sup>2</sup>-sp<sup>3</sup> diboranes(5).
Mao, Xiaofeng; Zhang, Jie; Xie, Zuowei; Chemical science 16 (2025) 22314–22321; doi:10.1039/d5sc07180a

data_1576179
_publ_section_title
;
 Regioselective C(sp<sup>3</sup>)-H borylation <i>via</i> a diarylboryl
 anion surrogate in sp<sup>2</sup>-sp<sup>3</sup> diboranes(5).
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22314
_journal_page_last               22321
_journal_paper_doi               10.1039/d5sc07180a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C36 H45 B2 Li O'
_chemical_formula_weight         522.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9471(7)
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_cell_length_c                   10.1658(3)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3717.4(2)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_number            41394
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.321
_diffrn_reflns_theta_min         3.691
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3372
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0710
_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^)+(0.1628P)^2^+0.7886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2973
_reflns_number_total             3544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07180a2.cif
_cod_data_source_block           '[2f]Li'
_cod_depositor_comments
'Adding full bibliography for 1576174--1576180.cif.'
_cod_database_code               1576179
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              29561
_shelx_fab_checksum              25984