2-Meth-oxy-3-(tri-methyl-sil-yl)phenyl-boronic acid.
Durka, Krzysztof; Luliński, Sergiusz; Serwatowski, Janusz; Acta crystallographica. Section E, Structure reports online 69 (2013) o1818–; doi:10.1107/S1600536813031656

data_2311207
_publ_section_title
;
 2-Meth-oxy-3-(tri-methyl-sil-yl)phenyl-boronic acid.
;
_journal_coeditor_code           TK5273
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1818
_journal_paper_doi               10.1107/S1600536813031656
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H17 B O3 Si'
_chemical_formula_moiety         'C10 H17 B O3 Si'
_chemical_formula_sum            'C10 H17 B O3 Si'
_chemical_formula_weight         224.14
_chemical_melting_point          353
_chemical_name_systematic
;
2-Methoxy-3-(trimethylsilyl)phenylboronic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 104.260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1832(11)
_cell_length_b                   9.7082(10)
_cell_length_c                   14.1415(16)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6809
_cell_measurement_theta_min      2.6484
_cell_volume                     1221.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
;
SAINT (Bruker, 2010) and SORTAV (Blessing, 1995)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11175
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.617
_diffrn_reflns_theta_min         2.972
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.78014
_exptl_absorpt_correction_T_min  0.74387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       unshaped
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                2154
_reflns_number_total             2939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5273sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311207
_shelx_res_checksum              83964