#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005203.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_2005203
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             2035
_journal_page_last              2037
_publ_section_title
;
6-Acetamido-4-methoxy-2-methylthiopyrimidine
;
_chemical_formula_moiety        'C8 H11 N3 O2 S'
_chemical_formula_sum          'C8 H11 N3 O2 S'
_chemical_formula_weight        213.26
_symmetry_cell_setting          orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
        'x, y, z'
        '-x+1/2, y+1/2, z+1/2'
        'x, -y+1/2, z'
        '-x+1/2, -y, z+1/2'
        '-x, -y, -z'
        'x-1/2, -y-1/2, -z-1/2'
        '-x, y-1/2, -z'
        'x-1/2, y, -z-1/2'
_symmetry_space_group_name_H-M  'P n m a'
_cell_length_a                  9.6850(6)
_cell_length_b                  6.7980(7)
_cell_length_c                  15.183(1)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    999.6(2)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.417
_cell_measurement_temperature   294(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1      1       -0.1666(2)
                        .25     -.0524(1)
                                        .0369(4)
C2      1       -0.1651(2)
                        .25     .0357(1)
                                        .0364(4)
S2      1       -0.33175(6)
                        .25     .08059(3)
                                        .0499(2)
C21     1       -0.2992(3)
                        .25     .1969(1)
                                        .0563(7)
N3      1       -.0563(2)
                        .25     .08831(9)
                                        .0393(4)
C4      1       .0659(2)
                        .25     .0477(1)
                                        .0370(5)
O4      1       .1719(2)
                        .25     .1042(1)
                                        .0517(5)
C41     1       .3088(2)
                        .25     .0702(2)
                                        .0540(7)
C5      1       .0808(2)
                        .25     -.0436(1)
                                        .0369(5)
C6      1       -.0418(2)
                        .25     -.0908(1)
                                        .0333(4)
N6      1       -.0503(2)
                        .25     -0.18243(9)
                                        .0370(4)
C61     1       .0553(2)
                        .25     -0.2425(1)
                                        .0361(5)
C62     1       .0083(2)
                        .25     -0.3367(1)
                                        .0505(6)
O6      1       .1765(1)
                        .25     -0.22192(9)
                                        .0508(5)
H21A    1       -0.3853 .25     .22815  .084
H21B    .5      -0.2473 .1347   .21242  .084
H41A    1       .3735   .25     .1181   .081
H41B    1       .3227   .3653   .0348   .081
H5      1       .1668   .25     -0.07088
                                        .055
H6      1       -0.1324 .25     -0.20406
                                        .056
H62A    .5      -0.0908 .25     -0.33876
                                        .076
H62B    .5      .0428   .1347   -0.36586
                                        .076
H62C    .5      .0873   .25     -0.3749 .076
H62D    .5      -0.0463 .3653   -0.34779
                                        .076