data_2014234
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o677
_journal_page_last  o679
_publ_section_title
;
2-Amino-2-thiazoline and its 1:1 organic salt with 2-naphthoxyacetic acid
;
loop_
_publ_author_name
  'Daniel E. Lynch'
_chemical_formula_moiety  'C3 H6 N2 S1'
_chemical_formula_sum  'C3 H6 N2 S1'
_chemical_formula_iupac  'C3 H6 N2 S1'
_chemical_formula_weight  102.17
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z-1/2'
_cell_length_a  5.8980(5)
_cell_length_b  14.8324(12)
_cell_length_c  10.7092(8)
_cell_angle_alpha  90.00
_cell_angle_beta  101.974(4)
_cell_angle_gamma  90.00
_cell_volume  916.47(13)
_cell_formula_units_Z  8
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.481
_diffrn_ambient_temperature  150(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
  S1A -0.02730(17) 0.06496(7) 0.20321(9) 0.0269(3) Uani d . 1 . . S
  C2A 0.1754(6) 0.1438(2) 0.1644(4) 0.0219(8) Uani d . 1 . . C
  N21A 0.3725(6) 0.1576(2) 0.2517(3) 0.0295(8) Uani d . 1 . . N
  H21A 0.4788 0.1946 0.2348 0.037 Uiso calc R 1 . . H
  H22A 0.3949 0.1296 0.3257 0.037 Uiso calc R 1 . . H
  N3A 0.1270(5) 0.1808(2) 0.0554(3) 0.0263(8) Uani d . 1 . . N
  C4A -0.0968(7) 0.1525(3) -0.0198(4) 0.0271(9) Uani d . 1 . . C
  H41A -0.1959 0.2062 -0.0434 0.034 Uiso calc R 1 . . H
  H42A -0.0732 0.1238 -0.0996 0.034 Uiso calc R 1 . . H
  C5A -0.2206(7) 0.0864(3) 0.0520(4) 0.0309(10) Uani d . 1 . . C
  H51A -0.3679 0.1127 0.0655 0.039 Uiso calc R 1 . . H
  H52A -0.2554 0.0297 0.0031 0.039 Uiso calc R 1 . . H
  S1B 0.77862(17) 0.43581(7) 0.04456(9) 0.0246(3) Uani d . 1 . . S
  C2B 0.5938(6) 0.3476(2) 0.0781(4) 0.0228(8) Uani d . 1 . . C
  N21B 0.4037(5) 0.3289(2) -0.0124(3) 0.0289(8) Uani d . 1 . . N
  H21B 0.3088 0.2856 0.0002 0.036 Uiso calc R 1 . . H
  H22B 0.3747 0.3599 -0.0840 0.036 Uiso calc R 1 . . H
  N3B 0.6540(5) 0.3076(2) 0.1853(3) 0.0260(8) Uani d . 1 . . N
  C4B 0.8603(6) 0.3461(3) 0.2639(4) 0.0270(9) Uani d . 1 . . C
  H41B 0.9621 0.2972 0.3062 0.034 Uiso calc R 1 . . H
  H42B 0.8163 0.3841 0.3311 0.034 Uiso calc R 1 . . H
  C5B 0.9918(7) 0.4032(3) 0.1840(4) 0.0306(10) Uani d . 1 . . C
  H51B 1.1178 0.3678 0.1592 0.038 Uiso calc R 1 . . H
  H52B 1.0599 0.4571 0.2322 0.038 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
  S1A 0.0240(6) 0.0311(6) 0.0266(6) -0.0060(4) 0.0077(4) 0.0016(4)
  C2A 0.020(2) 0.0226(19) 0.024(2) -0.0013(15) 0.0066(17) -0.0004(16)
  N21A 0.0234(18) 0.0421(19) 0.0225(18) -0.0074(16) 0.0039(14) 0.0078(15)
  N3A 0.0228(18) 0.0346(18) 0.0217(18) -0.0079(14) 0.0049(14) 0.0011(15)
  C4A 0.024(2) 0.031(2) 0.026(2) -0.0034(17) 0.0041(17) 0.0014(18)
  C5A 0.020(2) 0.043(3) 0.030(2) -0.0073(18) 0.0067(19) 0.0003(19)
  S1B 0.0229(6) 0.0269(5) 0.0253(6) 0.0042(4) 0.0079(4) -0.0014(4)
  C2B 0.019(2) 0.0241(19) 0.028(2) 0.0016(16) 0.0109(17) 0.0035(17)
  N21B 0.0272(19) 0.0346(18) 0.0232(18) 0.0097(14) 0.0014(15) -0.0031(15)
  N3B 0.0213(18) 0.0331(18) 0.0229(18) 0.0037(14) 0.0034(15) -0.0018(14)
  C4B 0.020(2) 0.032(2) 0.028(2) 0.0064(17) 0.0043(17) -0.0013(18)
  C5B 0.024(2) 0.040(2) 0.027(2) 0.0027(18) 0.0037(18) -0.0074(19)
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
  S1A C2A . 1.782(4) ?
  S1A C5A . 1.805(4) ?
  C2A N3A . 1.267(5) ?
  C2A N21A . 1.348(5) ?
  N21A H21A . 0.88 ?
  N21A H22A . 0.88 ?
  N3A C4A . 1.458(5) ?
  C4A C5A . 1.522(5) ?
  C4A H41A . 0.99 ?
  C4A H42A . 0.99 ?
  C5A H51A . 0.99 ?
  C5A H52A . 0.99 ?
  S1B C2B . 1.786(4) ?
  S1B C5B . 1.807(4) ?
  C2B N3B . 1.276(5) ?
  C2B N21B . 1.351(5) ?
  N21B H21B . 0.88 ?
  N21B H22B . 0.88 ?
  N3B C4B . 1.446(5) ?
  C4B C5B . 1.525(5) ?
  C4B H41B . 0.99 ?
  C4B H42B . 0.99 ?
  C5B H51B . 0.99 ?
  C5B H52B . 0.99 ?