#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009073.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_2009073
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1727
_journal_page_last  1730
_publ_section_title
;
N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)-
methionine
;
loop_
_publ_author_name
  'Low, John N.'
  'Godino, M. L.'
  "L\'opez, Rafael"
  "P\'erez, Agustin"
  'Melguizo, Manuel'
  'Cobo, Justo'
_chemical_formula_moiety  'C10 H15 N5 O4 S '
_chemical_formula_sum  'C10 H15 N5 O4 S'
_chemical_formula_weight  301.33
_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+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
_cell_length_a  9.0165(4)
_cell_length_b  11.3057(3)
_cell_length_c  13.4155(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1367.55(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.464
_diffrn_ambient_temperature  150.0(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
  N1  .2739(3)  .04658(17)  .03525(18)  .0227(5) Uani d . 1 . . N
  C2  .3681(3)  .0895(2)  .1005(2)  .0195(6) Uani d . 1 . . C
  N2  .3641(2)  .20587(16)  .11709(17)  .0214(5) Uani d . 1 . . N
  C21  .2658(3)  .2805(2)  .0579(2)  .0238(6) Uani d . 1 . . C
  C22  .3342(3)  .4034(2)  .0507(2)  .0218(6) Uani d . 1 . . C
  O21  .2520(3)  .47330(16)  -.00295(19)  .0402(6) Uani d . 1 . . O
  O22  .4503(2)  .42879(16)  .09130(16)  .0282(5) Uani d . 1 . . O
  C23  .1071(3)  .2824(2)  .0985(2)  .0303(7) Uani d . 1 . . C
  C24  .0891(3)  .3499(3)  .1950(3)  .0399(8) Uani d . 1 . . C
  S2  -.09168(9)  .32937(8)  .25138(8)  .0496(3) Uani d . 1 . . S
  C25  -.0622(5)  .1884(4)  .3029(3)  .0565(10) Uani d . 1 . . C
  N3  .4725(2)  .02325(18)  .15143(19)  .0222(5) Uani d . 1 . . N
  C3  .5843(3)  .0824(2)  .2139(2)  .0273(6) Uani d . 1 . . C
  C4  .4820(3)  -.0992(2)  .1365(2)  .0215(6) Uani d . 1 . . C
  O4  .5725(2)  -.15844(16)  .18275(15)  .0276(5) Uani d . 1 . . O
  C5  .3787(3)  -.1486(2)  .0630(2)  .0212(6) Uani d . 1 . . C
  N5  .3858(2)  -.26479(18)  .05386(19)  .0245(5) Uani d . 1 . . N
  O5  .2997(2)  -.31171(14)  -.01405(15)  .0277(5) Uani d . 1 . . O
  C6  .2765(3)  -.0684(2)  .0130(2)  .0212(6) Uani d . 1 . . C
  N6  .1807(3)  -.10606(17)  -.05300(19)  .0261(6) Uani d . 1 . . N
  H2  .4193  .2367  .1625  .026 Uiso calc R 1 . . H
  H21  .2622  .2474  -.0096  .029 Uiso calc R 1 . . H
  H21A  .2909  .5388  -.0061  .060 Uiso calc R 1 . . H
  H23A  .0427  .3174  .0486  .036 Uiso calc R 1 . . H
  H23B  .0746  .2015  .1089  .036 Uiso calc R 1 . . H
  H24A  .1044  .4335  .1823  .048 Uiso calc R 1 . . H
  H24B  .1648  .3242  .2416  .048 Uiso calc R 1 . . H
  H25A  -.1500  .1633  .3374  .085 Uiso calc R 1 . . H
  H25B  .0193  .1917  .3488  .085 Uiso calc R 1 . . H
  H25C  -.0398  .1333  .2506  .085 Uiso calc R 1 . . H
  H3A  .6506  .0244  .2412  .041 Uiso calc R 1 . . H
  H3B  .5357  .1238  .2671  .041 Uiso calc R 1 . . H
  H3C  .6394  .1375  .1741  .041 Uiso calc R 1 . . H
  H6A  .1196  -.0573  -.0800  .031 Uiso calc R 1 . . H
  H6B  .1789  -.1796  -.0694  .031 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
  N1  .0253(12)  .0123(10)  .0306(13)  .0017(8)  -.0039(11)  .0005(9)
  C2  .0229(14)  .0134(12)  .0222(14)  -.0011(9)  .0017(12)  .0008(10)
  N2  .0252(12)  .0139(10)  .0252(13)  .0006(8)  -.0055(10)  -.0004(9)
  C21  .0278(15)  .0141(12)  .0297(15)  -.0004(10)  -.0070(13)  -.0015(11)
  C22  .0287(16)  .0099(11)  .0267(15)  .0032(10)  .0001(13)  -.0026(11)
  O21  .0479(14)  .0145(9)  .0583(16)  -.0063(9)  -.0236(12)  .0071(10)
  O22  .0295(12)  .0180(9)  .0370(12)  -.0033(8)  -.0006(9)  .0019(8)
  C23  .0251(15)  .0207(13)  .0452(18)  -.0025(11)  -.0048(14)  .0001(12)
  C24  .0286(17)  .0353(17)  .056(2)  -.0071(13)  .0070(16)  -.0150(15)
  S2  .0339(5)  .0487(5)  .0664(7)  .0030(4)  .0125(5)  -.0064(5)
  C25  .053(2)  .066(2)  .051(2)  -.005(2)  .005(2)  .0056(19)
  N3  .0225(12)  .0159(10)  .0283(14)  -.0013(9)  -.0025(10)  .0011(9)
  C3  .0308(16)  .0202(13)  .0308(16)  .0015(12)  -.0107(13)  .0006(11)
  C4  .0234(14)  .0145(12)  .0264(16)  .0025(10)  .0020(12)  .0021(11)
  O4  .0296(11)  .0201(9)  .0330(12)  .0035(8)  -.0065(9)  .0000(8)
  C5  .0211(14)  .0158(13)  .0266(15)  -.0013(9)  -.0002(12)  .0030(10)
  N5  .0266(13)  .0153(11)  .0317(13)  .0009(9)  -.0003(11)  .0001(9)
  O5  .0344(11)  .0140(9)  .0348(12)  -.0017(8)  -.0078(9)  -.0028(8)
  C6  .0210(14)  .0165(12)  .0263(15)  .0019(10)  .0012(12)  .0007(11)
  N6  .0293(13)  .0099(10)  .0390(15)  .0030(9)  -.0105(12)  -.0007(10)
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
  N1 C2 . 1.313(4) n
  N1 C6 . 1.334(3) n
  C2 N2 . 1.335(3) n
  C2 N3 . 1.384(3) n
  N2 C21 . 1.459(3) n
  C21 C22 . 1.523(3) n
  C21 C23 . 1.531(4) n
  C22 O22 . 1.214(3) n
  C22 O21 . 1.301(3) n
  C23 C24 . 1.512(5) n
  C24 S2 . 1.812(3) n
  S2 C25 . 1.757(4) n
  N3 C4 . 1.401(3) n
  N3 C3 . 1.471(3) n
  C4 O4 . 1.224(3) n
  C4 C5 . 1.467(4) n
  C5 N5 . 1.321(3) n
  C5 C6 . 1.456(4) n
  N5 O5 . 1.309(3) n
  C6 N6 . 1.308(4) n