3-(5-Oxo-<small>L</small>-prolyl)-<small>L</small>-thiazolidine-4-carboxylic Acid
Ayala, D. J.; Bombieri, G.; Perosino, T.; Stradi, R.; Acta Crystallographica Section C 51 (1995) 473–475; doi:10.1107/S0108270194008280

data_2003285
_publ_section_title
;
 3-(5-Oxo-<small>L</small>-prolyl)-<small>L</small>-thiazolidine-4-carboxylic
 Acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              473
_journal_page_last               475
_journal_paper_doi               10.1107/S0108270194008280
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Chemical synthesis'
_chemical_formula_sum            'C9 H12 N2 O4 S'
_chemical_formula_weight         244.271
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.593(1)
_cell_length_b                   12.227(2)
_cell_length_c                   15.705(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1074.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2424
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.8928
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       'Irregular prism'
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.60
_refine_ls_goodness_of_fit_obs   0.85
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1706
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w= 1/[\s^2^(F~o~) + 0.003739(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0409
_reflns_number_observed          1706
_reflns_number_total             1852
_reflns_observed_criterion       I~net~>=2.5\s(I~net~)
_cod_data_source_file            na1093.cif
_cod_data_source_block           na1093a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w= 1/[\s^2^(F~o~) +
0.003739(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= 1/[\s^2^(F~o~) + 0.003739(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1074.1(6)
_cod_original_formula_sum        'C9 H12 N2 O4 S1'
_cod_database_code               2003285