A tautomeric equilibrium between functionalized 2-formylphenylboronic acids and corresponding 1,3-dihydro-1,3-dihydroxybenzo[c][2,1]oxaboroles
Sergiusz Luliński; Izabela Madura; Janusz Serwatowski; Halina Szatyłowicz; Janusz Zachara; New Journal of Chemistry 31 (2007) 144–; doi:10.1039/b611195e

data_7052074
_publ_section_title
;
 A tautomeric equilibrium between functionalized 2-formylphenylboronic
 acids and corresponding
 1,3-dihydro-1,3-dihydroxybenzo[c][2,1]oxaboroles
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              144
_journal_paper_doi               10.1039/b611195e
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C7H6B1Br1O3 , H2O'
_chemical_formula_sum            'C7 H8 B Br O4'
_chemical_formula_weight         246.85
_chemical_name_systematic
;
1,3-Dihydro-1,3-dihydroxy-4-bromo-2,1-benzoxaborole monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.473(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   11.159(3)
_cell_length_b                   11.116(2)
_cell_length_c                   29.383(7)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.46
_cell_measurement_theta_min      6.26
_cell_volume                     3633.7(15)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'XDISK, Siemens P3 software'
_computing_molecular_graphics
;
ORTEP III (Burnett, Johnson, 1996) & DIAMOND v2.1 (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997) & PLATON99 (Spek, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            3296
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 70
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.501
_exptl_absorpt_correction_T_max  0.43515
_exptl_absorpt_correction_T_min  0.24031
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'analytical SHELX76 (Sheldrick, 1976)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plates'
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_Flack   0.21(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+39.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                2557
_reflns_number_total             3296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b611195e.txt
_cod_data_source_block           comp3-II
_cod_original_cell_volume        3633.6(14)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7052074