Cage-shaped borate esters with enhanced Lewis acidity and catalytic activity.
Yasuda, Makoto; Yoshioka, Sachiko; Yamasaki, Satoshi; Somyo, Toshio; Chiba, Kouji; Baba, Akio; Organic letters 8 (2006) 761–764; doi:10.1021/ol053026+

data_1516746
_publ_section_title
;
 Cage-shaped borate esters with enhanced Lewis acidity and catalytic
 activity.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              761
_journal_page_last               764
_journal_paper_doi               10.1021/ol053026+
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C24 H18 B N O3 '
_chemical_formula_sum            'C24 H18 B N O3'
_chemical_formula_weight         379.22
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8638(6)
_cell_length_b                   15.4624(6)
_cell_length_c                   16.3768(6)
_cell_measurement_reflns_used    36289
_cell_measurement_temperature    277.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.3
_cell_volume                     3763.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33660
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4303
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.0911
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                1757
_reflns_number_total             4303
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol053026%2Bsi20051227_043319.cif
_cod_data_source_block           5
_cod_original_cell_volume        3763.9(2)
_cod_original_formula_sum        'C24 H18 B N O3 '
_cod_database_code               1516746