Mesityl(2,4,6-trimethoxyphenyl)borinic acid
Luliński, Sergiusz; Serwatowski, Janusz; Acta Crystallographica Section E 66 (2010) o1711–o1712; doi:10.1107/S160053681002297X

data_2226637
_publ_section_title
;
 Mesityl(2,4,6-trimethoxyphenyl)borinic acid
;
_journal_coeditor_code           PV2296
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1711
_journal_page_last               o1712
_journal_paper_doi               10.1107/S160053681002297X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H23 B O4'
_chemical_formula_moiety         'C18 H23 B O4'
_chemical_formula_sum            'C18 H23 B O4'
_chemical_formula_weight         314.17
_chemical_melting_point          411
_chemical_name_common            'Mesityl-(2,4,6-trimethoxyphenyl)borinic acid'
_chemical_name_systematic
;
Mesityl(2,4,6-trimethoxyphenyl)borinic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7775(2)
_cell_length_b                   13.0005(4)
_cell_length_c                   19.6234(7)
_cell_measurement_reflns_used    19650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.15
_cell_volume                     1708.24(10)
_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  'SHELXTL97 (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 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28861
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.0075(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.1911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3326
_reflns_number_total             4194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2296.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226637
_cod_database_fobs_code          2226637