4-((2-Halogeno-5-pyridyl)dimethylsilyl)phenylboronic Acids: New Potential Building Blocks for the Synthesis of Silicon-Containing Drugs
Troegel, Dennis; Möller, Frank; Burschka, Christian; Tacke, Reinhold; Organometallics 28 (2009) 3218–; doi:10.1021/om900175m

data_4069400
_publ_section_title
;
 4-((2-Halogeno-5-pyridyl)dimethylsilyl)phenylboronic Acids: New Potential
 Building Blocks for the Synthesis of Silicon-Containing Drugs
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3218
_journal_paper_doi               10.1021/om900175m
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C13 H13 Br Cl N Si'
_chemical_formula_sum            'C13 H13 Br Cl N Si'
_chemical_formula_weight         326.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 100.82(3)
_cell_angle_gamma                98.07(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2696(13)
_cell_length_b                   9.6147(19)
_cell_length_c                   12.194(2)
_cell_measurement_reflns_used    8060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.246
_cell_measurement_theta_min      2.6
_cell_volume                     709.4(3)
_computing_cell_refinement       Bruker-SAINT
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_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    Ortep/Povray
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Bruker-Nonius-Kappa-Apex2-CCD
_diffrn_measurement_method       omega_and_phi_scans
_diffrn_radiation_monochromator  MONTEL_multi_layer_optics
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41227
_diffrn_reflns_theta_full        32.94
_diffrn_reflns_theta_max         32.94
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_T_min  0.740634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          .403
_exptl_crystal_size_mid          .258
_exptl_crystal_size_min          .192
_refine_diff_density_max         0.754
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_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.1475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4762
_reflns_number_total             5247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900175m_si_002.cif
_cod_data_source_block           compound_4b
_cod_original_cell_volume        709.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069400