An Enantiomerically Pure Tetracoordinate Boron Compound: Stereochemistry of Substitution Reactions at the Chirogenic Boron Atom
Tsuneo Imamoto; Hideaki Morishita; Journal of the American Chemical Society 122 (2000) 6329–6330; doi:10.1021/ja0011764

data_4116069
_publ_section_title
;
 An Enantiomerically Pure Tetracoordinate Boron Compound: Stereochemistry
 of Substitution Reactions at the Chirogenic Boron Atom
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6329
_journal_page_last               6330
_journal_paper_doi               10.1021/ja0011764
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C21 H37 B N O2 P '
_chemical_formula_sum            'C21 H37 B N O2 P'
_chemical_formula_weight         377.31
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.24(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.611(2)
_cell_length_b                   17.309(2)
_cell_length_c                   8.950(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      14.3
_cell_volume                     1106.3(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9897
_diffrn_measured_fraction_theta_max 0.9897
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4501
_diffrn_reflns_theta_full        69.10
_diffrn_reflns_theta_max         69.10
_diffrn_standards_decay_%        1.87
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.901
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3861
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.0104
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                3861
_reflns_number_total             2118
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0011764_3.cif
_cod_data_source_block           99105nsu
_cod_original_cell_volume        1106.3(3)
_cod_original_formula_sum        'C21 H37 B N O2 P '
_cod_database_code               4116069