Oxovanadium(V)-induced diastereoselective oxidative homocoupling of boron enolates
Toru Amaya; Takaya Masuda; Yusuke Maegawa; Toshikazu Hirao; Chem.Commun. 50 (2014) 2279–; doi:10.1039/c3cc49624d

data_7112014
_publ_section_title
;
 Oxovanadium(V)-induced diastereoselective oxidative homocoupling of boron
 enolates
;
_journal_name_full               Chem.Commun.
_journal_page_first              2279
_journal_paper_doi               10.1039/c3cc49624d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C18 H16 Cl2 O2'
_chemical_formula_sum            'C18 H16 Cl2 O2'
_chemical_formula_weight         335.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                90.0000
_cell_angle_beta                 93.5974(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.7021(2)
_cell_length_b                   9.69233(10)
_cell_length_c                   10.9905(2)
_cell_measurement_reflns_used    11116
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      4.03
_cell_volume                     1669.35(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14232
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.527
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.0082(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.3960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                2127
_reflns_number_total             3028
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc49624d.txt
_cod_data_source_block           110915masudaCl2
_cod_original_cell_volume        1669.34(4)
_cod_database_code               7112014