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_4116068
_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         'C20 H37 B Br O2 P '
_chemical_formula_sum            'C20 H37 B Br O2 P'
_chemical_formula_weight         431.20
_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                 109.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.666(2)
_cell_length_b                   17.200(2)
_cell_length_c                   8.955(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      16.8
_cell_volume                     1110.7(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    SIR92
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4517
_diffrn_standards_decay_%        3.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       prismatic
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.81
_refine_diff_density_min         -0.64
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.866
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4172
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.0200
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) +  0.00360|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1288
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0011764_2.cif
_cod_data_source_block           morishita
_cod_original_cell_volume        1110.8(4)
_cod_original_formula_sum        'C20 H37 B Br O2 P '
_cod_database_code               4116068