data_2200458
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o697
_journal_page_last  o699
_publ_section_title
;
(R)-1,3-Thiazolidin-3-ium-4-carboxylate
;
loop_
_publ_author_name
  'Grant, Neil'
  'Ward, Mark F.'
  'Jaspars, Marcel'
  'Harrison, William T. A.'
_chemical_name_common  'R-thioproline'
_chemical_formula_moiety  'C4 H7 N O2 S'
_chemical_formula_sum  'C4 H7 N O2 S'
_chemical_formula_iupac  'C4 H7 N O2 S'
_chemical_formula_weight  133.18
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.6733(3)
_cell_length_b  9.9375(6)
_cell_length_c  9.9407(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  560.44(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.578
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .10887(7)  .17235(4)  .38298(4)  .03733(12) Uani d . 1 . . S
  O1  -.27669(19)  -.00443(12)  .11609(14)  .0360(2) Uani d . 1 . . O
  N1  .3165(2)  .12326(12)  .15031(11)  .0250(2) Uani d . 1 . . N
  H1A  .4381  .0932  .1251  .030 Uiso d R 1 . . H
  H1B  .2707  .1723  .0909  .030 Uiso d R 1 . . H
  O2  -.0738(2)  .15571(15)  .00960(14)  .0487(3) Uani d . 1 . . O
  C1  -.0948(2)  .06210(14)  .09099(13)  .0258(3) Uani d . 1 . . C
  C2  .1292(2)  .01851(13)  .16804(12)  .0225(2) Uani d . 1 . . C
  H2  .1858  -.0671  .1311  .027 Uiso calc R 1 . . H
  C3  .0883(3)  .00246(16)  .31848(14)  .0319(3) Uani d . 1 . . C
  H3A  .2077  -.0549  .3585  .038 Uiso calc R 1 . . H
  H3B  -.0659  -.0357  .3363  .038 Uiso calc R 1 . . H
  C4  .3628(3)  .19746(15)  .27834(15)  .0337(3) Uani d . 1 . . C
  H4A  .3858  .2925  .2605  .040 Uiso calc R 1 . . H
  H4B  .5030  .1626  .3220  .040 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1  .0374(2)  .0440(2)  .03060(16)  .00468(17)  .00258(16)  -.00600(16)
  O1  .0193(5)  .0357(5)  .0532(6)  -.0010(4)  -.0035(5)  .0079(6)
  N1  .0179(5)  .0280(5)  .0292(5)  .0000(4)  -.0001(4)  .0043(5)
  O2  .0316(6)  .0568(8)  .0575(7)  -.0026(6)  -.0126(5)  .0315(7)
  C1  .0198(6)  .0278(6)  .0299(6)  .0032(5)  -.0016(5)  .0006(5)
  C2  .0173(5)  .0221(5)  .0279(5)  .0015(5)  .0000(5)  .0014(5)
  C3  .0329(8)  .0331(7)  .0296(6)  -.0033(6)  -.0022(6)  .0100(5)
  C4  .0305(7)  .0321(7)  .0386(7)  -.0048(6)  -.0020(6)  -.0056(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C4 . 1.7945(16) yes
  S1 C3 . 1.8097(17) yes
  O1 C1 . 1.2509(18) yes
  N1 C4 . 1.4942(18) yes
  N1 C2 . 1.4978(17) yes
  N1 H1A .  .7924 ?
  N1 H1B .  .8087 ?
  O2 C1 . 1.2386(18) yes
  C1 C2 . 1.5457(18) yes
  C2 C3 . 1.5217(19) yes
  C2 H2 .  .9800 ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?