Benzyltriboronates: Building Blocks for Diastereoselective Carbon-Carbon Bond Formation.
Palmer, W. Neil; Zarate, Cayetana; Chirik, Paul J.; Journal of the American Chemical Society 139 (2017) 2589–2592; doi:10.1021/jacs.6b12896

data_4125582
_publ_section_title
;
 Benzyltriboronates: Building Blocks for Diastereoselective Carbon-Carbon
 Bond Formation.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2589
_journal_page_last               2592
_journal_paper_doi               10.1021/jacs.6b12896
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C25 H40 B2 O6'
_chemical_formula_weight         458.19
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-10-08 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 91.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7916(6)
_cell_length_b                   12.1449(7)
_cell_length_c                   19.7733(11)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.85
_cell_measurement_theta_min      4.27
_cell_volume                     2590.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'I\mS microfocus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27600
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         66.843
_diffrn_reflns_theta_min         4.098
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1051P)^2^+2.3618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4240
_reflns_number_total             4510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12896_si_001.cif
_cod_data_source_block           wnp63
_cod_depositor_comments
'Adding full bibliography for 4125580--4125583.cif.'
_cod_database_code               4125582
_shelxl_version_number           2014-3
_shelx_res_checksum              53854
_shelx_hkl_checksum              92013