3-Carboxy-2-methoxyphenylboronic acid
Luliński, Sergiusz; Acta Crystallographica Section E 64 (2008) o1963–; doi:10.1107/S1600536808029504

data_2219723
_publ_section_title
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 3-Carboxy-2-methoxyphenylboronic acid
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_journal_coeditor_code           TK2303
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1963
_journal_paper_doi               10.1107/S1600536808029504
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H9 B O5'
_chemical_formula_moiety         'C8 H9 B O5'
_chemical_formula_sum            'C8 H9 B O5'
_chemical_formula_weight         195.96
_chemical_melting_point          430.5(15)
_chemical_name_systematic
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 3-carboxy-2-methoxyphenylboronic acid
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_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                79.476(7)
_cell_angle_beta                 79.575(7)
_cell_angle_gamma                76.125(8)
_cell_formula_units_Z            2
_cell_length_a                   4.8451(5)
_cell_length_b                   7.7564(7)
_cell_length_c                   12.1064(9)
_cell_measurement_temperature    100(2)
_cell_volume                     429.75(7)
_computing_cell_refinement
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<i>CrysAlis RED</i> (Oxford Diffraction (2005)
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_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction (2005)
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_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction (2005)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  '<i>SHELXTL</i> (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 0.984
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Kuma KM4 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  0.018
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12229
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.6
_diffrn_reflns_theta_min         3.0
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(CrysAlis RED; Oxford Diffraction 2005)
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.035
_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\^)+(0.0643P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                1526
_reflns_number_total             2106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2303.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '429-432 K' was changed to
'430.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '429-432 K' was changed to
'430.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219723
_cod_database_fobs_code          2219723