(2,4-Dipropoxyphenyl)boronic acid
Dabrowski, Marek; Durka, Krzysztof; Luliński, Sergiusz; Serwatowski, Janusz; Acta Crystallographica Section E 67 (2011) o3455–; doi:10.1107/S1600536811049737

data_2233043
_publ_section_title
;
 (2,4-Dipropoxyphenyl)boronic acid
;
_journal_coeditor_code           ZJ2041
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3455
_journal_paper_doi               10.1107/S1600536811049737
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H19 B O4'
_chemical_formula_moiety         'C12 H19 B O4'
_chemical_formula_sum            'C12 H19 B O4'
_chemical_formula_weight         238.08
_chemical_name_systematic
;
(2,4-Dipropoxyphenyl)boronic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.585(11)
_cell_angle_beta                 91.924(10)
_cell_angle_gamma                90.826(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9630(9)
_cell_length_b                   8.8014(12)
_cell_length_c                   9.3182(13)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3809
_cell_measurement_theta_min      2.6484
_cell_volume                     639.26(15)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12243
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.99213
_exptl_absorpt_correction_T_min  0.98642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       unshaped
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                1981
_reflns_number_total             2950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zj2041.cif
_cod_data_source_block           I
_cod_database_code               2233043
_cod_database_fobs_code          2233043