Intramolecular Reaction of Silanol and Triarylborane: Boron−Aryl Bond Cleavage and Formation of a Si−O−B Heterocyle
Kawachi, Atsushi; Zaima, Masatoshi; Yamamoto, Yohsuke; Organometallics 27 (2008) 4691–; doi:10.1021/om8004405

data_4071879
_publ_section_title
;
 Intramolecular Reaction of Silanol and Triarylborane: Boron&#x2212;Aryl
 Bond Cleavage and Formation of a Si&#x2212;O&#x2212;B Heterocyle
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4691
_journal_paper_doi               10.1021/om8004405
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C35 H49 B N2 O Si'
_chemical_formula_sum            'C35 H49 B N2 O Si'
_chemical_formula_weight         552.66
_chemical_melting_point          451
_chemical_name_common            Compound-6
_chemical_name_systematic
; 
1,8-Diazabicyclo[5.4.0]-7-undecenium 3,4-benzo-1,2,5-oxasilaboratacyclopentene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7040(2)
_cell_length_b                   17.3230(3)
_cell_length_c                   21.5820(2)
_cell_measurement_temperature    173
_cell_volume                     6972.65(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14924
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9544
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         14924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+2.4246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                12527
_reflns_number_total             14924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8004405_si_002.cif
_cod_data_source_block           Compound-6
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4071879