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_7052073
_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         'C7 H5 B Br2 O3, H2 O'
_chemical_formula_sum            'C7 H7 B Br2 O4'
_chemical_formula_weight         325.76
_chemical_name_common
'3,5-Dibromo-2-formyl-phenylboronic acid monohydrate'
_chemical_name_systematic
;
3,5-Dibromo-2-formyl-phenylboronic acid monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.986(17)
_cell_angle_beta                 99.607(18)
_cell_angle_gamma                108.329(17)
_cell_formula_units_Z            2
_cell_length_a                   7.0559(16)
_cell_length_b                   8.3747(18)
_cell_length_c                   9.656(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.54
_cell_measurement_theta_min      7.60
_cell_volume                     533.2(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4077
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 70
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.584
_exptl_absorpt_correction_T_max  0.57544
_exptl_absorpt_correction_T_min  0.14908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'analytical SHELX76 (Sheldrick, 1976)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent flattened prism'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0358P)^2^+0.2039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                1609
_reflns_number_total             1877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611195e.txt
_cod_data_source_block           BrBr_comp5
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7052073