#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003285
loop_
_publ_author_name
'Ayala, D. J.'
'Bombieri, G.'
'Perosino, T.'
'Stradi, R.'
_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_volume                  51
_journal_year                    1995
_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                   5.5930(10)
_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_scheme      'w= 1/[\s^2^(F~o~) + 0.003739(F~o~)^2^]'
_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~)
_[local]_cod_data_source_file    na1093.cif
_[local]_cod_data_source_block   na1093a
_[local]_cod_chemical_formula_sum_orig 'C9 H12 N2 O4 S1'
_cod_original_cell_volume        1074.1(6)
_cod_database_code               2003285
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .1915(2) -.25356(6) .09969(5) .0409(3)
S(2) .1040(10) -.2091(5) .1212(3) .0670(10)
O(4) .7023(3) .03780(10) .01470(10) .0408(5)
O(8) .7277(3) .21930(10) -.19510(10) .0436(5)
O(211) .2768(4) .0828(2) .14580(10) .0501(6)
O(212) .5668(4) .05410(10) .23920(10) .0564(6)
N(1) .4093(3) -.08170(10) .04540(10) .0282(5)
N(2) .5754(3) .05670(10) -.15360(10) .0302(5)
C(1) .3175(6) -.1675(2) .1798(2) .0503(9)
C(2) .4817(4) -.0846(2) .13560(10) .0299(6)
C(3) .1880(5) -.1398(2) .0260(2) .0389(7)
C(4) .5214(4) -.0117(2) -.00750(10) .0270(6)
C(5) .4026(4) .0116(2) -.09330(10) .0282(6)
C(6) .2270(4) .1084(2) -.0818(2) .0362(6)
C(7) .3859(5) .2081(2) -.0970(2) .0375(7)
C(8) .5825(4) .1651(2) -.15350(10) .0310(6)
C(21) .4505(4) .0260(2) .17860(10) .0329(6)
H(2) .688(6) .013(2) -.185(2) ?
H(11) .218 -.122 .227 ?
H(12) .388(6) -.215(3) .222(2) ?
H(21) .632(6) -.108(2) .141(2) ?
H(31) .180(5) -.177(2) -.030(2) ?
H(32) .072(7) -.096(3) -.027(2) ?
H(51) .341(5) -.062(2) -.115(2) ?
H(61) .152(6) .108(2) -.022(2) ?
H(62) .095(5) .100(2) -.126(2) ?
H(71) .464(6) .221(3) -.039(2) ?
H(72) .292(6) .269(2) -.129(2) ?
H(211) .270(10) .152(4) .171(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) S(1) C(3) 90.10(10) yes
C(3) N(1) C(4) 125.1(2) yes
C(2) N(1) C(3) 115.0(2) yes
S(1) C(1) S(2) 26.9(2) no
S(1) C(1) C(2) 107.9(2) yes
C(1) C(2) C(21) 108.6(2) yes
S(2) C(3) N(1) 106.2(2) no
S(1) C(3) S(2) 26.0(2) no
N(1) C(4) C(5) 117.4(2) yes
N(2) C(5) C(4) 110.7(2) yes
N(2) C(5) C(6) 101.9(2) yes
C(6) C(7) C(8) 103.7(2) yes
O(8) C(8) C(7) 127.1(2) yes
O(212) C(21) C(2) 122.9(2) yes
O(211) C(21) O(212) 124.4(2) yes
C(1) S(2) C(3) 97.7(3) no
C(2) N(1) C(4) 118.7(2) yes
C(5) N(2) C(8) 113.3(2) yes
S(2) C(1) C(2) 113.6(3) no
N(1) C(2) C(1) 106.6(2) yes
N(1) C(2) C(21) 111.9(2) yes
S(1) C(3) N(1) 103.4(2) yes
O(4) C(4) N(1) 121.3(2) yes
O(4) C(4) C(5) 121.1(2) yes
C(4) C(5) C(6) 108.4(2) yes
C(5) C(6) C(7) 102.9(2) yes
N(2) C(8) C(7) 109.1(2) yes
O(8) C(8) N(2) 123.7(2) yes
O(211) C(21) C(2) 112.6(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.785(3) yes
S(2) C(1) 1.592(6) no
O(4) C(4) 1.230(3) yes
O(211) C(21) 1.301(3) yes
N(1) C(2) 1.474(3) yes
N(1) C(4) 1.347(3) yes
N(2) C(8) 1.326(3) yes
C(2) C(21) 1.521(3) yes
C(5) C(6) 1.548(3) yes
C(7) C(8) 1.508(3) yes
S(1) C(3) 1.810(3) yes
S(2) C(3) 1.783(6) no
O(8) C(8) 1.235(3) yes
O(212) C(21) 1.203(3) yes
N(1) C(3) 1.460(3) yes
N(2) C(5) 1.462(3) yes
C(1) C(2) 1.533(4) yes
C(4) C(5) 1.529(3) yes
C(6) C(7) 1.528(3) yes