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_7115531
_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            'C25 H33 B O7'
_chemical_formula_weight         456.32
_chemical_name_common            ALI-40-A
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                62.680(3)
_cell_angle_beta                 84.635(3)
_cell_angle_gamma                81.559(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5236(5)
_cell_length_b                   11.7389(8)
_cell_length_c                   12.5461(8)
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      24.5451
_cell_measurement_theta_min      2.7904
_cell_volume                     1232.12(14)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16041
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.088
_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    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+0.0174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                3099
_reflns_number_total             4463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04092a2.cif
_cod_data_source_block           I
_cod_original_cell_volume        1232.12(13)
_cod_database_code               7115531