data_2012958
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o568
_journal_page_last  o569
_publ_section_title
;
5-Methyl-2-thiouracil
;
loop_
_publ_author_name
  'Matkovi\'c-\<Calogovi\'c, Dubravka'
  'Be\<si\'c, Erim'
  'Sankovi\'c, Kre\<simir'
_chemical_name_common  'thiothymine'
_chemical_formula_moiety  'C5 H6 N2 O S'
_chemical_formula_sum  'C5 H6 N2 O S'
_chemical_formula_weight  142.19
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  4.2626(6)
_cell_length_b  14.512(2)
_cell_length_c  10.255(2)
_cell_angle_alpha  90
_cell_angle_beta  92.272(11)
_cell_angle_gamma  90
_cell_volume  633.86(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.490
_diffrn_ambient_temperature  293(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
  S 0.27062(9) 0.53296(2) 0.67893(3) 0.04442(15) Uani d . 1 . . S
  N1 0.1812(3) 0.71397(8) 0.69128(11) 0.0379(3) Uani d . 1 . . N
  C2 0.1121(3) 0.63339(8) 0.63051(12) 0.0331(3) Uani d . 1 . . C
  N3 -0.0951(3) 0.64062(7) 0.52696(10) 0.0346(2) Uani d . 1 . . N
  C4 -0.2337(3) 0.72100(8) 0.47925(12) 0.0330(2) Uani d . 1 . . C
  O -0.4214(3) 0.71650(7) 0.38559(11) 0.0463(3) Uani d . 1 . . O
  C5 -0.1428(3) 0.80496(8) 0.54716(12) 0.0344(3) Uani d . 1 . . C
  C6 0.0589(3) 0.79718(9) 0.65122(13) 0.0373(3) Uani d . 1 . . C
  C7 -0.2751(4) 0.89488(10) 0.49864(16) 0.0457(3) Uani d . 1 . . C
  H1 0.332(5) 0.7119(16) 0.764(2) 0.074(7) Uiso d . 1 . . H
  H3 -0.156(5) 0.5895(16) 0.478(2) 0.070(6) Uiso d . 1 . . H
  H6 0.127(5) 0.8459(15) 0.705(2) 0.057(5) Uiso d . 1 . . H
  H71 -0.220(5) 0.9086(13) 0.413(2) 0.057(5) Uiso d . 1 . . H
  H72 -0.226(6) 0.9477(19) 0.557(2) 0.087(8) Uiso d . 1 . . H
  H73 -0.491(6) 0.8915(13) 0.493(2) 0.059(5) Uiso d . 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
  S 0.0551(2) 0.0332(2) 0.0436(2) 0.00484(13) -0.01521(15) 0.00209(12)
  N1 0.0444(6) 0.0335(5) 0.0349(5) -0.0021(4) -0.0104(4) -0.0031(4)
  C2 0.0366(6) 0.0305(5) 0.0317(5) -0.0022(4) -0.0042(4) 0.0013(4)
  N3 0.0422(5) 0.0250(4) 0.0356(5) -0.0024(4) -0.0108(4) -0.0002(4)
  C4 0.0384(6) 0.0267(5) 0.0336(5) -0.0019(4) -0.0035(4) 0.0029(4)
  O 0.0573(6) 0.0344(5) 0.0453(5) 0.0007(4) -0.0212(5) 0.0017(4)
  C5 0.0398(6) 0.0271(5) 0.0364(6) -0.0016(4) 0.0000(5) 0.0011(4)
  C6 0.0449(7) 0.0293(5) 0.0375(6) -0.0035(5) -0.0026(5) -0.0044(5)
  C7 0.0600(9) 0.0263(6) 0.0504(8) 0.0016(6) -0.0041(7) 0.0020(5)
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
  S C2 . 1.6735(13) yes
  N1 C2 . 1.3521(16) yes
  N1 C6 . 1.3717(16) yes
  N1 H1 . 0.97(2) ?
  C2 N3 . 1.3579(16) yes
  N3 C4 . 1.3879(15) yes
  N3 H3 . 0.93(2) ?
  C4 O . 1.2269(15) yes
  C4 C5 . 1.4486(16) yes
  C5 C6 . 1.3483(19) yes
  C5 C7 . 1.4987(18) yes
  C6 H6 . 0.93(2) ?
  C7 H71 . 0.94(2) ?
  C7 H72 . 0.99(3) ?
  C7 H73 . 0.92(2) ?