Ligand-controlled divergent formation of alkenyl- or allylboronates catalyzed by Pd, and synthetic applications
Alicia Martos-Redruejo; Ruth Lopez-Duran; Elena Bunuel; Diego J. Cardenas; Chem.Commun. 50 (2014) 10094–; doi:10.1039/C4cc04092A

data_7115532
_publ_section_title
;
 Ligand-controlled divergent formation of alkenyl- or allylboronates
 catalyzed by Pd, and synthetic applications
;
_journal_name_full               Chem.Commun.
_journal_page_first              10094
_journal_paper_doi               10.1039/C4cc04092A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C27 H33 B O6 S2'
_chemical_formula_weight         528.46
_chemical_name_common            ARL628_RX
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.5180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1024(2)
_cell_length_b                   13.4762(3)
_cell_length_c                   25.6608(5)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      28.2887
_cell_measurement_theta_min      2.5301
_cell_volume                     2783.78(11)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50200
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.528
_refine_ls_extinction_coef       0.0227(19)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+0.0863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                4803
_reflns_number_total             7595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04092a2.cif
_cod_data_source_block           I_A
_cod_database_code               7115532