3-(Dimethylboryl)pyridine: Synthesis, Structure, and Remarkable Steric Effects in Scrambling Reactions
Shigeharu Wakabayashi; Saori Imamura; Yoshikazu Sugihara; Makoto Shimizu; Toshikazu Kitagawa; Yasuhiro Ohki; Kazuyuki Tatsumi; Journal of Organic Chemistry 73 (2008) 81–87; doi:10.1021/jo7018043

data_4023158
_publ_section_title
;
 3-(Dimethylboryl)pyridine: Synthesis, Structure,
 and Remarkable Steric Effects in Scrambling Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              81
_journal_page_last               87
_journal_paper_doi               10.1021/jo7018043
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C7 H10 B N '
_chemical_formula_sum            'C7 H10 B N'
_chemical_formula_weight         118.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sat Feb 15 08:03:10 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 95.168(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.523(7)
_cell_length_b                   12.722(8)
_cell_length_c                   10.611(7)
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1414(1)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_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 28.57
_diffrn_measured_fraction_theta_full 0.9828
_diffrn_measured_fraction_theta_max 0.9828
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11302
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2380
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2380
_reflns_number_total             3205
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo7018043-File001.cif
_cod_data_source_block           py-3-BMe2/4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H10 B N '
_cod_database_code               4023158