<small>DL</small>-4-Hydroxy-3-methoxymandelic Acid
Okabe, N.; Suga, T.; Kohyama, Y.; Acta Crystallographica Section C 51 (1995) 1322–1324; doi:10.1107/S0108270194013259

data_2003631
_publ_section_title
;
 <small>DL</small>-4-Hydroxy-3-methoxymandelic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1322
_journal_page_last               1324
_journal_paper_doi               10.1107/S0108270194013259
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H10 O5'
_chemical_formula_weight         198.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.086(3)
_cell_length_b                   8.829(2)
_cell_length_c                   10.503(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      15.25
_cell_volume                     909.7(4)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2349
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.40
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      1.439(3)
_exptl_crystal_density_method    'flotation in CCl~4~/C~6~H~6~'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1553
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1553
_reflns_number_total             2229
_reflns_observed_criterion       I>1.50\s(I)
_cod_data_source_file            as1143.cif
_cod_data_source_block           as1143a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        909.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003631