#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006533.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_2006533
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_publ_section_title
;
 6-Amino-5-formyl-1,3-dimethyl-2-thiouracil
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  "Pom\'es Hern\'andez, Ram\'on"
  'Dago Morales, Angel'
  'Mascarenhas, Yvonne'
  'Moreno Carretero, Miguel'
  'Jimenez Pulido, Sonia'
  'Hueso Ure\~na, Francisco'
_chemical_formula_moiety   'C7 H9 N3 O2 S'
_chemical_formula_sum   'C7 H9 N3 O2 S'
_chemical_formula_structural   'C7 H9 N3 O2 S'
_chemical_formula_weight   199.23
_symmetry_cell_setting   'monoclinic'
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   11.184(2)
_cell_length_b   6.4330(10)
_cell_length_c   13.156(4)
_cell_angle_alpha   90.00
_cell_angle_beta   113.720(10)
_cell_angle_gamma   90.00
_cell_volume   866.6(3)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.527
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0494
_refine_ls_wR_factor_obs  .1025
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .4628(3)  -.1107(5)  .6801(2)  .0341(8) Uani d . 1 . N
  C2  .4469(3)  .0670(6)  .6168(3)  .0362(9) Uani d . 1 . C
  N3  .3235(3)  .1070(5)  .5399(2)  .0368(8) Uani d . 1 . N
  C4  .2155(3)  -.0248(6)  .5185(3)  .0352(9) Uani d . 1 . C
  C5  .2351(3)  -.1966(6)  .5909(3)  .0341(9) Uani d . 1 . C
  C6  .3606(3)  -.2361(6)  .6719(3)  .0333(8) Uani d . 1 . C
  C7  .5929(4)  -.1631(7)  .7639(3)  .0527(12) Uani d . 1 . C
  H7A  .6570  -.0748  .7545  .074 Uiso calc R 1 . H
  H7B  .6124  -.3057  .7551  .039 Uiso calc R 1 . H
  H7C  .5946  -.1430  .8367  .058 Uiso calc R 1 . H
  C8  .3005(5)  .2921(7)  .4696(4)  .0569(12) Uani d . 1 . C
  H8A  .2089  .3049  .4243  .129 Uiso calc R 1 . H
  H8B  .3476  .2795  .4229  .122 Uiso calc R 1 . H
  H8C  .3302  .4132  .5156  .119 Uiso calc R 1 . H
  C9  .1259(4)  -.3228(7)  .5796(3)  .0470(11) Uani d . 1 . C
  H91  .0458  -.2876  .5236  .046 Uiso calc R 1 . H
  N4  .3825(3)  -.3948(5)  .7408(3)  .0466(9) Uani d . 1 . N
  H41  .4600  -.4180  .7897  .067 Uiso calc R 1 . H
  H42  .3192  -.4751  .7366  .072 Uiso calc R 1 . H
  O1  .1117(2)  .0181(4)  .4410(2)  .0494(8) Uani d . 1 . O
  O2  .1283(3)  -.4748(5)  .6377(3)  .0635(9) Uani d . 1 . O
  S  .57090(11)  .2235(2)  .63233(11)  .0596(4) Uani d . 1 . S
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  .025(2)  .042(2)  .031(2)  -.0026(14)  .0065(13)  -.0031(15)
  C2  .036(2)  .039(2)  .034(2)  -.004(2)  .015(2)  -.009(2)
  N3  .038(2)  .031(2)  .036(2)  -.0023(14)  .0104(14)  .0014(15)
  C4  .033(2)  .038(2)  .030(2)  .002(2)  .008(2)  -.005(2)
  C5  .028(2)  .038(2)  .031(2)  -.002(2)  .005(2)  -.004(2)
  C6  .032(2)  .037(2)  .030(2)  .000(2)  .012(2)  -.004(2)
  C7  .030(2)  .062(3)  .053(3)  .002(2)  .003(2)  .009(2)
  C8  .066(3)  .041(3)  .057(3)  -.001(2)  .017(3)  .014(2)
  C9  .037(2)  .056(3)  .041(2)  -.008(2)  .008(2)  -.004(2)
  N4  .037(2)  .048(2)  .044(2)  -.003(2)  .006(2)  .009(2)
  O1  .0370(14)  .055(2)  .041(2)  .0047(14)  -.0001(12)  .0049(15)
  O2  .050(2)  .070(2)  .062(2)  -.021(2)  .0136(15)  .014(2)
  S  .0473(6)  .0557(8)  .0723(8)  -.0188(6)  .0203(6)  -.0006(7)
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 C6 . 1.368(4) ?
  N1 C2 . 1.383(5) ?
  N1 C7 . 1.468(4) ?
  C2 N3 . 1.368(4) ?
  C2 S . 1.658(4) ?
  N3 C4 . 1.408(5) ?
  N3 C8 . 1.466(5) ?
  C4 O1 . 1.229(4) ?
  C4 C5 . 1.418(5) ?
  C5 C6 . 1.402(5) ?
  C5 C9 . 1.424(5) ?
  C6 N4 . 1.321(5) ?
  C7 H7A .  .96 ?
  C7 H7B .  .96 ?
  C7 H7C .  .96 ?
  C8 H8A .  .96 ?
  C8 H8B .  .96 ?
  C8 H8C .  .96 ?
  C9 O2 . 1.235(5) ?
  C9 H91 .  .93 ?
  N4 H41 .  .86 ?
  N4 H42 .  .86 ?
_cod_database_code 2006533