3,4-Dihydroxyphenylacetic acid
Okabe, Nobuo; Kyoyama, Hasuyo; Acta Crystallographica Section E 57 (2001) o715–o716; doi:10.1107/S1600536801011151

data_2200548
_publ_section_title
;
 3,4-Dihydroxyphenylacetic acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o715
_journal_page_last               o716
_journal_paper_doi               10.1107/S1600536801011151
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H8 O4'
_chemical_formula_moiety         'C8 H8 O4'
_chemical_formula_sum            'C8 H8 O4'
_chemical_formula_weight         168.14
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.181(2)
_cell_length_b                   11.625(2)
_cell_length_c                   7.938(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      10.1
_cell_volume                     1493.2(6)
_computing_cell_refinement
;MSC/AFC(Molecular Structure Corporation,
Rigaku Corporation, 1999)
;
_computing_data_collection
;MSC/AFC(Molecular Structure Corporation,
Rigaku Corporation, 1999)
;
_computing_data_reduction
;TEXSAN Version 1.10 (Molecular Structure Corporation,
Rigaku Corporation, 1999)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;TEXSAN Version 1.10 (Molecular Structure Corporation,
Rigaku Corporation, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;SIR88 (Burla et al., 1989) & DIRDIF94
(Beurskens et al., 1994)
;
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1714
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        .22
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          .350
_exptl_crystal_size_mid          .200
_exptl_crystal_size_min          .020
_refine_diff_density_max         .25
_refine_diff_density_min         -.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .842
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1714
_refine_ls_R_factor_gt           .0511
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2202
_reflns_number_gt                493
_reflns_number_total             1714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6027.cif
_cod_data_source_block           I
_cod_database_code               2200548
_cod_database_fobs_code          2200548