#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200071
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o24
_journal_page_last  o25
_publ_section_title
;
2-Amino-5-(4-methoxybenzyl)-4-methyl-1,3-thiazolium chloride
;
loop_
_publ_author_name
  'Lynch, Daniel E.'
  'McClenaghan, Ian'
_chemical_formula_moiety  'C12 H15 Cl N2 O S'
_chemical_formula_sum  'C12 H15 Cl N2 O S'
_chemical_formula_iupac  'C12 H15 Cl N2 O S'
_chemical_formula_weight  270.77
_chemical_melting_point  '489 - 493 K'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  7.5746(15)
_cell_length_b  11.878(2)
_cell_length_c  14.519(3)
_cell_angle_alpha  90.00
_cell_angle_beta  100.47(3)
_cell_angle_gamma  90.00
_cell_volume  1284.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.400
_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
  Cl1  .20074(8)  .56421(5)  .90658(4)  .0323(2) Uani d . 1 . . Cl
  S1  .02394(8)  .15154(5)  .75439(4)  .0270(2) Uani d . 1 . . S
  C2  -.1444(3)  .09324(19)  .67277(15)  .0240(5) Uani d . 1 . . C
  N21  -.1131(3)  .02602(18)  .60550(15)  .0293(5) Uani d . 1 . . N
  H21  -.198(4)  .014(2)  .5597(18)  .033(7) Uiso d . 1 . . H
  H22  .003(4)  .026(2)  .5980(19)  .044(8) Uiso d . 1 . . H
  N3  -.3039(3)  .12351(18)  .68956(14)  .0261(5) Uani d . 1 . . N
  H3  -.402(4)  .098(3)  .660(2)  .040(8) Uiso d . 1 . . H
  C4  -.2999(3)  .1947(2)  .76714(16)  .0265(5) Uani d . 1 . . C
  C5  -.1334(3)  .2181(2)  .81063(16)  .0267(5) Uani d . 1 . . C
  C6  -.0676(3)  .2906(2)  .89428(16)  .0302(6) Uani d . 1 . . C
  H61  -.1705  .3123  .9238  .038 Uiso calc R 1 . . H
  H62  -.0148  .3604  .8736  .038 Uiso calc R 1 . . H
  C7  .0710(3)  .2316(2)  .96556(15)  .0272(5) Uani d . 1 . . C
  C8  .2520(3)  .2491(2)  .96837(16)  .0302(6) Uani d . 1 . . C
  H8  .2886  .3012  .9259  .038 Uiso calc R 1 . . H
  C9  .3825(3)  .1929(2) 1.03128(16)  .0315(6) Uani d . 1 . . C
  H9  .5063  .2064 1.0317  .039 Uiso calc R 1 . . H
  C10  .3299(3)  .1171(2) 1.09339(17)  .0309(6) Uani d . 1 . . C
  O1  .4440(3)  .05801(15) 1.16006(13)  .0414(5) Uani d . 1 . . O
  C11  .1490(4)  .0980(2) 1.09124(18)  .0364(6) Uani d . 1 . . C
  H11  .1125  .0459 1.1337  .045 Uiso calc R 1 . . H
  C12  .0218(4)  .1539(2) 1.02825(18)  .0346(6) Uani d . 1 . . C
  H12  -.1018  .1393 1.0274  .043 Uiso calc R 1 . . H
  C13  -.4737(3)  .2328(2)  .79016(18)  .0364(6) Uani d . 1 . . C
  H131  -.5296  .1706  .8186  .046 Uiso calc R 1 . . H
  H132  -.5536  .2571  .7327  .046 Uiso calc R 1 . . H
  H133  -.4525  .2959  .8343  .046 Uiso calc R 1 . . H
  C14  .6315(4)  .0671(3) 1.1596(2)  .0446(7) Uani d . 1 . . C
  H141  .6593  .0294 1.1039  .056 Uiso calc R 1 . . H
  H142  .6992  .0314 1.2159  .056 Uiso calc R 1 . . H
  H143  .6649  .1467 1.1585  .056 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
  Cl1  .0237(3)  .0452(4)  .0281(3)  .0040(3)  .0048(2)  .0053(3)
  S1  .0204(3)  .0343(4)  .0261(3)  .0002(2)  .0039(2)  -.0042(2)
  C2  .0217(12)  .0260(12)  .0248(12)  -.0010(10)  .0056(9)  .0029(9)
  N21  .0242(12)  .0387(13)  .0256(11)  -.0035(10)  .0060(9)  -.0064(9)
  N3  .0194(10)  .0348(11)  .0239(10)  .0005(9)  .0037(8)  -.0014(9)
  C4  .0258(12)  .0302(13)  .0243(12)  -.0013(10)  .0067(9)  -.0002(10)
  C5  .0256(12)  .0292(13)  .0265(12)  .0007(10)  .0074(9)  .0009(10)
  C6  .0281(13)  .0342(14)  .0281(12)  .0012(11)  .0044(10)  -.0051(10)
  C7  .0286(13)  .0302(13)  .0233(12)  .0003(10)  .0059(9)  -.0059(10)
  C8  .0304(13)  .0353(14)  .0257(12)  -.0027(11)  .0073(10)  -.0011(10)
  C9  .0253(13)  .0397(14)  .0307(13)  -.0018(11)  .0080(10)  -.0036(11)
  C10  .0334(14)  .0315(13)  .0267(12)  -.0003(11)  .0027(10)  -.0035(10)
  O1  .0364(11)  .0451(11)  .0412(11)  .0050(9)  .0029(8)  .0116(9)
  C11  .0378(15)  .0368(15)  .0353(14)  -.0065(12)  .0089(12)  .0048(12)
  C12  .0284(14)  .0414(16)  .0344(14)  -.0052(12)  .0069(11)  -.0019(11)
  C13  .0257(13)  .0481(16)  .0373(14)  .0004(12)  .0106(11)  -.0074(12)
  C14  .0371(16)  .0478(18)  .0460(16)  .0068(13)  -.0002(13)  .0042(13)
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 C2 . 1.721(2) ?
  S1 C5 . 1.751(2) ?
  C2 N21 . 1.316(3) ?
  C2 N3 . 1.324(3) ?
  N21 H21 .  .85(3) ?
  N21 H22 .  .91(3) ?
  N3 C4 . 1.404(3) ?
  N3 H3 .  .84(3) ?
  C4 C5 . 1.333(3) ?
  C4 C13 . 1.487(3) ?
  C5 C6 . 1.499(3) ?
  C6 C7 . 1.507(3) ?
  C6 H61 .  .9900 ?
  C6 H62 .  .9900 ?
  C7 C8 . 1.380(3) ?
  C7 C12 . 1.394(3) ?
  C8 C9 . 1.388(3) ?
  C8 H8 .  .9500 ?
  C9 C10 . 1.383(4) ?
  C9 H9 .  .9500 ?
  C10 O1 . 1.368(3) ?
  C10 C11 . 1.384(4) ?
  O1 C14 . 1.426(3) ?
  C11 C12 . 1.373(4) ?
  C11 H11 .  .9500 ?
  C12 H12 .  .9500 ?
  C13 H131 .  .9800 ?
  C13 H132 .  .9800 ?
  C13 H133 .  .9800 ?
  C14 H141 .  .9800 ?
  C14 H142 .  .9800 ?
  C14 H143 .  .9800 ?