Base-Controlled Highly Selective Synthesis of Alkyl 1,2-Bis(boronates) or 1,1,2-Tris(boronates) from Terminal Alkynes
Gao, Guoliang; Yan, Jianxiang; Yang, Kai; Chen, Fen er; Song, Qiuling; Green Chem.  (2017) –; doi:10.1039/C7GC01161J

data_7228456
_publ_section_title
;
 Base-Controlled Highly Selective Synthesis of Alkyl 1,2-Bis(boronates) or
 1,1,2-Tris(boronates) from Terminal Alkynes
;
_journal_name_full               'Green Chem.'
_journal_paper_doi               10.1039/C7GC01161J
_journal_year                    2017
_chemical_formula_moiety         'C26 H43 B3 O6'
_chemical_formula_sum            'C26 H43 B3 O6'
_chemical_formula_weight         484.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2017-05-23 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                114.506(8)
_cell_angle_beta                 99.354(6)
_cell_angle_gamma                104.113(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7089(7)
_cell_length_b                   11.6927(9)
_cell_length_c                   13.5483(11)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.4180
_cell_measurement_theta_min      3.4500
_cell_volume                     1428.7(2)
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  agilent
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11837
_diffrn_reflns_theta_full        24.9965
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.1252
_exptl_crystal_description       block
_exptl_crystal_F_000             524.2665
_refine_diff_density_max         0.7674
_refine_diff_density_min         -0.4489
_refine_diff_density_rms         0.0577
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             6.8613
_refine_ls_goodness_of_fit_ref   1.0465
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0465
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1089P)^2^+0.6335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2191
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3551
_reflns_number_total             5025
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7gc01161j2.cif
_cod_data_source_block           exp_3906
_cod_database_code               7228456