Catalytic Diboration of Aldehydes via Insertion into the Copper-Boron Bond
David S. Laitar; Emily Y. Tsui; Joseph P. Sadighi; Journal of the American Chemical Society 128 (2006) 11036–11037; doi:10.1021/ja064019z

data_4110849
_publ_contact_author_address
;2-204, 77 Massachusetts Ave.
Cambridge, MA 02139
;
_publ_contact_author_email       jsadighi@mit.edu
_publ_contact_author_name        'Joseph P. Sadighi'
_publ_section_title
;
 Catalytic Diboration of Aldehydes via Insertion into the Copper-Boron
 Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11036
_journal_page_last               11037
_journal_paper_doi               10.1021/ja064019z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C22 H36 B2 O5'
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_symmetry_space_group_name_H-M   'P b c a'
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_cell_angle_beta                 90.00
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_cell_length_a                   16.6596(5)
_cell_length_b                   13.4080(6)
_cell_length_c                   20.9886(9)
_cell_measurement_reflns_used    7355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.75
_cell_volume                     4688.3(3)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100005
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+3.2285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                5596
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_reflns_threshold_expression     >2sigma(I)
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