1-Carboxymethyl-3-hydroxy-2-methyl-4(1<i>H</i>)-pyridinone (monoclinic form 2)
Orvig, C.; Rettig, S.J.; Zhang, Z.; Acta Crystallographica Section C 50 (1994) 1511–1514; doi:10.1107/S0108270194000508

data_2010020
_publ_section_title
;
 1-Carboxymethyl-3-hydroxy-2-methyl-4(1<i>H</i>)-pyridinone (monoclinic
 form 2)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1511
_journal_page_last               1514
_journal_paper_doi               10.1107/S0108270194000508
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H9 N O4'
_chemical_formula_weight         183.16
_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                 102.780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3800(10)
_cell_length_b                   10.474(4)
_cell_length_c                   9.554(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      18.9
_cell_volume                     817.8(4)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2658
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'empirical (T values are relative)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.85
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1492
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1492
_reflns_number_total             2380
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1062.cif
_cod_data_source_block           cd1062_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=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        817.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H9 N1 O4'
_cod_database_code               2010020