#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008494.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_2008494
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
7-Amino-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidin-5-one
;
loop_
_publ_author_name
  'Low, John Nicolson'
  'Ferguson, George'
  'Melguizo, Manuel'
  'Sanchez, Adolfo'
_chemical_formula_moiety  'C6 H7 N3 O S'
_chemical_formula_sum  'C6 H7 N3 O S'
_chemical_formula_weight  169.21
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.4603(5)
_cell_length_b  9.5852(6)
_cell_length_c  10.4734(6)
_cell_angle_alpha  90.00
_cell_angle_beta  106.713(5)
_cell_angle_gamma  90.00
_cell_volume  717.30(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.567
_diffrn_ambient_temperature  294.0(10)
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  .39833(5)  .57493(3)  .22321(3)  .04860(13) Uani d . 1 . . S
  C2  .3629(2)  .72943(13)  .12135(13)  .0454(3) Uani d . 1 . . C
  C3  .28465(18)  .68642(11)  -.02350(11)  .0401(2) Uani d . 1 . . C
  N4  .23678(12)  .53910(9)  -.02785(8)  .02881(17) Uani d . 1 . . N
  C5  .15393(14)  .46936(10)  -.14872(8)  .02919(18) Uani d . 1 . . C
  O5  .11497(12)  .53829(9)  -.25382(7)  .0406(2) Uani d . 1 . . O
  C6  .12637(16)  .32633(10)  -.13499(9)  .0329(2) Uani d . 1 . . C
  C7  .18225(15)  .26324(10)  -.01082(9)  .03041(19) Uani d . 1 . . C
  N7  .15951(17)  .12527(10)  .00400(10)  .0454(3) Uani d . 1 . . N
  N8  .26508(13)  .33548(10)  .10410(8)  .03336(19) Uani d . 1 . . N
  C9  .28779(13)  .46809(11)  .08924(9)  .02905(18) Uani d . 1 . . C
  H2A  .2761  .7917  .1463  .055 Uiso calc R 1 . . H
  H2B  .4807  .7782  .1341  .055 Uiso calc R 1 . . H
  H3A  .1742  .7412  -.0659  .048 Uiso calc R 1 . . H
  H3B  .3770  .7025  -.0709  .048 Uiso calc R 1 . . H
  H6  .0700  .2731  -.2100  .039 Uiso calc R 1 . . H
  H7A  .1961  .0881  .0819  .054 Uiso calc R 1 . . H
  H7B  .1084  .0744  -.0645  .054 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  .0631(2)  .03861(17)  .03093(15)  .00189(13)  -.00738(13)  -.00956(10)
  C2  .0541(7)  .0331(5)  .0446(6)  -.0025(5)  .0072(5)  -.0111(4)
  C3  .0503(6)  .0263(4)  .0400(5)  -.0027(4)  .0073(5)  -.0005(4)
  N4  .0345(4)  .0258(3)  .0248(3)  -.0006(3)  .0064(3)  -.0011(3)
  C5  .0347(5)  .0296(4)  .0219(3)  -.0003(4)  .0060(3)  .0009(3)
  O5  .0571(5)  .0354(4)  .0253(3)  .0012(3)  .0055(3)  .0064(3)
  C6  .0443(5)  .0287(4)  .0219(4)  -.0059(4)  .0036(3)  -.0011(3)
  C7  .0350(5)  .0284(4)  .0256(4)  -.0021(3)  .0050(3)  .0013(3)
  N7  .0670(7)  .0295(4)  .0316(4)  -.0091(4)  .0013(4)  .0040(3)
  N8  .0421(5)  .0307(4)  .0229(3)  -.0009(3)  .0023(3)  .0013(3)
  C9  .0306(4)  .0311(4)  .0229(3)  .0018(3)  .0035(3)  -.0024(3)
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 C9 . 1.7413(9) no
  S1 C2 . 1.7997(14) no
  C2 C3 . 1.5176(17) no
  C3 N4 . 1.4541(13) no
  N4 C9 . 1.3578(12) no
  N4 C5 . 1.4076(11) no
  C5 O5 . 1.2445(11) no
  C5 C6 . 1.3998(14) no
  C6 C7 . 1.3852(13) no
  C7 N7 . 1.3479(13) no
  C7 N8 . 1.3720(12) no
  N8 C9 . 1.2976(13) no