2,4-Dibutoxyphenylboronic acid
Dabrowski, Marek; Luliński, Sergiusz; Serwatowski, Janusz; Wilmowicz, Agnieszka; Acta Crystallographica Section E 65 (2009) o1669–; doi:10.1107/S1600536809023332

data_2222486
_publ_section_title
;
 2,4-Dibutoxyphenylboronic acid
;
_journal_coeditor_code           TK2482
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1669
_journal_paper_doi               10.1107/S1600536809023332
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H23 B O4'
_chemical_formula_moiety         'C14 H23 B O4'
_chemical_formula_sum            'C14 H23 B O4'
_chemical_formula_weight         266.13
_chemical_melting_point          369
_chemical_name_common            '2,4-Dibutoxyphenylboronic acid'
_chemical_name_systematic
;
2,4-Dibutoxyphenylboronic 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.747(11)
_cell_angle_beta                 94.311(11)
_cell_angle_gamma                100.385(11)
_cell_formula_units_Z            2
_cell_length_a                   5.3129(8)
_cell_length_b                   11.3611(13)
_cell_length_c                   13.7362(17)
_cell_measurement_temperature    100(2)
_cell_volume                     742.46(19)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2005)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2005)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14053
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.6
_diffrn_reflns_theta_min         3.1
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.034
_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^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                2633
_reflns_number_total             3570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2482.cif
_cod_data_source_block           I
_cod_original_cell_volume        742.45(17)
_cod_database_code               2222486
_cod_database_fobs_code          2222486