3-(<i>p</i>-Hydroxyphenyl)propionic Acid
Okabe, N.; Suga, T.; Acta Crystallographica Section C 51 (1995) 1324–1325; doi:10.1107/S0108270194014964

data_2003638
_publ_section_title
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 3-(<i>p</i>-Hydroxyphenyl)propionic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1324
_journal_page_last               1325
_journal_paper_doi               10.1107/S0108270194014964
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'evaporation from water'
_chemical_formula_moiety         'C9 H10 O3'
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.18
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.94
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.356(2)
_cell_length_b                   5.358(1)
_cell_length_c                   14.122(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      22.6
_cell_volume                     826.2(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2197
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.20
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1436
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1436
_reflns_number_total             2099
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            as1155.cif
_cod_data_source_block           as1155a
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        826.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003638