#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007045.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_2007045
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  427
_journal_page_last  428
_publ_section_title
;
1-Acetyl-2-thiohydantoin
;
_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
  "Casas, Jos\'e S."
  'Casti\~neiras, Alfonso'
  'Couce, Delfina'
  "Play\'a, Nuria"
  "Sordo, Jos\'e"
  "Varela, Jos\'e M."
_chemical_formula_moiety  'C5 H6 N2 O2 S'
_chemical_formula_sum  'C5 H6 N2 O2 S'
_chemical_formula_weight  158.18
_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  8.2968(11)
_cell_length_b  7.7364(11)
_cell_length_c  10.6066(15)
_cell_angle_alpha  90.00
_cell_angle_beta  93.434(11)
_cell_angle_gamma  90.00
_cell_volume  679.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.546
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .040
_refine_ls_wR_factor_obs  .102
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
  S  .30042(8)  .11202(8)  .11443(7)  .0421(3) Uani d . 1 . S
  O3  .7755(2)  -.2338(2)  .2534(2)  .0472(5) Uani d . 1 . O
  O4  .2526(2)  -.4723(2)  .0467(2)  .0506(5) Uani d . 1 . O
  N1  .3804(2)  -.2330(2)  .1167(2)  .0319(5) Uani d . 1 . N
  N2  .5617(2)  -.0543(3)  .2021(2)  .0361(5) Uani d . 1 . N
  C1  .4089(3)  -.0620(3)  .1432(2)  .0298(5) Uani d . 1 . C
  C2  .5223(3)  -.3395(3)  .1526(3)  .0361(6) Uani d . 1 . C
  C3  .6385(3)  -.2098(3)  .2093(2)  .0339(5) Uani d . 1 . C
  C4  .2416(3)  -.3188(3)  .0656(2)  .0362(6) Uani d . 1 . C
  C5  .0878(3)  -.2227(4)  .0410(4)  .0493(8) Uani d . 1 . C
  H2  .602(4)  .032(5)  .222(3)  .048(9) Uiso d . 1 . H
  H21  .567(4)  -.385(4)  .085(3)  .042(8) Uiso d . 1 . H
  H22  .502(4)  -.428(4)  .212(3)  .052(8) Uiso d . 1 . H
  H51  .013(5)  -.297(5)  .004(4)  .074(11) Uiso d . 1 . H
  H52  .111(5)  -.137(5)  -.020(4)  .078(12) Uiso d . 1 . H
  H53  .049(4)  -.173(4)  .114(3)  .055(9) 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  .0409(4)  .0296(4)  .0554(4)  .0115(3)  -.0015(3)  .0023(3)
  O3  .0321(10)  .0385(10)  .0694(13)  .0069(7)  -.0116(9)  -.0011(9)
  O4  .0418(10)  .0330(10)  .0760(14)  -.0011(8)  -.0045(9)  -.0128(9)
  N1  .0250(9)  .0260(10)  .0445(12)  .0034(7)  -.0003(8)  -.0003(8)
  N2  .0318(11)  .0255(10)  .0502(13)  .0016(8)  -.0041(9)  -.0028(9)
  C1  .0272(10)  .0317(12)  .0310(11)  .0032(9)  .0051(9)  .0007(10)
  C2  .0273(12)  .0279(12)  .053(2)  .0044(9)  -.0004(11)  .0006(12)
  C3  .0313(12)  .0273(12)  .0429(14)  .0037(9)  .0012(10)  .0012(10)
  C4  .0307(12)  .0341(13)  .0436(13)  -.0013(10)  .0005(10)  -.0056(11)
  C5  .0325(14)  .045(2)  .069(2)  .0043(12)  -.0095(14)  -.009(2)
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 C1 . 1.638(2) y
  O3 C3 . 1.218(3) y
  O4 C4 . 1.208(3) y
  N1 C1 . 1.370(3) y
  N1 C4 . 1.409(3) y
  N1 C2 . 1.469(3) y
  N2 C3 . 1.362(3) y
  N2 C1 . 1.381(3) y
  N2 H2 .  .77(3) ?
  C2 C3 . 1.492(3) y
  C2 H21 .  .90(3) ?
  C2 H22 .  .95(3) ?
  C4 C5 . 1.486(4) y
  C5 H51 .  .92(4) ?
  C5 H52 .  .95(4) ?
  C5 H53 .  .94(3) ?
_cod_database_code 2007045