#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202531.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_2202531
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1967
_journal_page_last  o1969
_publ_section_title
;
2-(3-Ethyl-2,3,4,5-tetrahydro-4-oxo-2-thioxo-4-thiazolidin-5-ylidene)-
1,2-dihydroacenaphthylen-1-one
;
loop_
_publ_author_name
  'Sundar, T.V.'
  'Parthasarathi, V.'
  'Garc\'ia-Granda, S.'
  'Jain, Abhinandan'
  'Pardasani, R.T.'
_chemical_formula_moiety  'C17 H11 N O2 S2'
_chemical_formula_sum  'C17 H11 N O2 S2'
_chemical_formula_iupac  'C17 H11 N O2 S2'
_chemical_formula_weight  325.39
_chemical_melting_point  '483 K'
_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  7.382(5)
_cell_length_b  26.375(5)
_cell_length_c  7.511(5)
_cell_angle_alpha  90.00
_cell_angle_beta  92.911(5)
_cell_angle_gamma  90.00
_cell_volume  1460.5(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.480
_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
  S1 0.24945(12) 0.36221(4) 0.16933(13) 0.0567(3) Uani d . 1 . . S
  S2 0.31324(16) 0.47252(4) 0.19844(17) 0.0803(4) Uani d . 1 . . S
  C9 0.5131(4) 0.22481(12) 0.2912(5) 0.0482(9) Uani d . 1 . . C
  O2 0.7115(3) 0.32990(10) 0.3940(4) 0.0705(8) Uani d . 1 . . O
  O1 0.0956(3) 0.27197(10) 0.0949(4) 0.0719(8) Uani d . 1 . . O
  C1 0.2213(5) 0.24661(13) 0.1580(5) 0.0501(9) Uani d . 1 . . C
  N1 0.5417(4) 0.39931(11) 0.3175(4) 0.0578(8) Uani d . 1 . . N
  C11 0.4093(4) 0.18059(13) 0.2474(5) 0.0475(9) Uani d . 1 . . C
  C14 0.5741(5) 0.34747(14) 0.3285(5) 0.0526(9) Uani d . 1 . . C
  C13 0.4153(4) 0.31942(12) 0.2469(5) 0.0485(9) Uani d . 1 . . C
  C2 0.2360(4) 0.19139(13) 0.1697(4) 0.0496(9) Uani d . 1 . . C
  C3 0.1202(5) 0.15282(14) 0.1220(5) 0.0593(10) Uani d . 1 . . C
  H3 0.0058 0.1594 0.0695 0.071 Uiso calc R 1 . . H
  C12 0.3961(4) 0.26867(13) 0.2382(5) 0.0484(9) Uani d . 1 . . C
  C8 0.6845(5) 0.21850(14) 0.3658(5) 0.0560(10) Uani d . 1 . . C
  H8 0.7577 0.2464 0.3938 0.067 Uiso calc R 1 . . H
  C10 0.4711(5) 0.13139(13) 0.2767(5) 0.0534(9) Uani d . 1 . . C
  C15 0.3819(5) 0.41470(13) 0.2348(5) 0.0562(10) Uani d . 1 . . C
  C6 0.6470(5) 0.12590(14) 0.3556(5) 0.0600(10) Uani d . 1 . . C
  H6 0.6947 0.0938 0.3781 0.072 Uiso calc R 1 . . H
  C4 0.1794(5) 0.10254(15) 0.1546(5) 0.0664(11) Uani d . 1 . . C
  H4 0.1008 0.0759 0.1256 0.080 Uiso calc R 1 . . H
  C5 0.3477(5) 0.09190(14) 0.2272(5) 0.0617(11) Uani d . 1 . . C
  H5 0.3825 0.0583 0.2447 0.074 Uiso calc R 1 . . H
  C7 0.7480(5) 0.16844(14) 0.3996(5) 0.0608(11) Uani d . 1 . . C
  H7 0.8631 0.1642 0.4538 0.073 Uiso calc R 1 . . H
  C16 0.6765(5) 0.43519(15) 0.3980(6) 0.0682(11) Uani d . 1 . . C
  H16A 0.7362 0.4199 0.5027 0.082 Uiso calc R 1 . . H
  H16B 0.6152 0.4656 0.4353 0.082 Uiso calc R 1 . . H
  C17 0.8163(6) 0.44903(17) 0.2669(6) 0.0860(14) Uani d . 1 . . C
  H17A 0.8818 0.4192 0.2353 0.129 Uiso calc R 1 . . H
  H17B 0.8991 0.4734 0.3201 0.129 Uiso calc R 1 . . H
  H17C 0.7569 0.4633 0.1618 0.129 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
  S1 0.0507(5) 0.0554(6) 0.0633(7) 0.0027(4) -0.0032(5) 0.0048(4)
  S2 0.0796(7) 0.0547(7) 0.1057(11) 0.0064(5) -0.0043(7) 0.0071(6)
  C9 0.0444(18) 0.056(2) 0.044(2) -0.0009(16) -0.0018(17) -0.0010(17)
  O2 0.0597(16) 0.0598(17) 0.089(2) 0.0015(13) -0.0251(16) 0.0002(15)
  O1 0.0545(15) 0.0635(17) 0.095(2) 0.0026(13) -0.0194(15) 0.0051(15)
  C1 0.050(2) 0.055(2) 0.045(3) -0.0004(17) -0.0041(18) 0.0018(17)
  N1 0.0527(17) 0.0535(19) 0.066(2) -0.0021(14) -0.0044(17) -0.0022(15)
  C11 0.0469(18) 0.052(2) 0.043(2) -0.0026(16) 0.0006(18) -0.0044(17)
  C14 0.052(2) 0.056(2) 0.049(3) -0.0013(17) -0.0059(19) -0.0011(17)
  C13 0.0474(18) 0.050(2) 0.048(2) -0.0020(15) -0.0002(18) -0.0005(17)
  C2 0.0466(19) 0.056(2) 0.045(3) -0.0012(16) -0.0021(18) 0.0026(16)
  C3 0.051(2) 0.063(3) 0.062(3) -0.0055(18) -0.0086(19) -0.0040(19)
  C12 0.0441(18) 0.054(2) 0.046(2) 0.0028(16) -0.0010(17) 0.0043(17)
  C8 0.050(2) 0.057(2) 0.060(3) 0.0004(17) -0.0039(19) -0.0019(18)
  C10 0.060(2) 0.053(2) 0.047(3) 0.0012(17) 0.000(2) -0.0039(17)
  C15 0.054(2) 0.056(2) 0.059(3) 0.0013(17) 0.002(2) 0.0005(18)
  C6 0.059(2) 0.056(2) 0.064(3) 0.0070(18) -0.006(2) -0.0015(19)
  C4 0.066(2) 0.061(3) 0.071(3) -0.013(2) -0.003(2) -0.010(2)
  C5 0.068(2) 0.050(2) 0.067(3) -0.0017(18) 0.003(2) -0.0047(19)
  C7 0.052(2) 0.061(3) 0.068(3) 0.0071(18) -0.008(2) -0.001(2)
  C16 0.067(2) 0.060(2) 0.076(3) -0.005(2) -0.012(2) -0.006(2)
  C17 0.073(3) 0.081(3) 0.105(4) -0.008(2) 0.010(3) -0.001(3)
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
  S1 C13 . 1.743(4) ?
  S1 C15 . 1.751(4) ?
  S2 C15 . 1.626(4) ?
  C9 C8 . 1.367(5) ?
  C9 C11 . 1.425(4) ?
  C9 C12 . 1.486(4) ?
  O2 C14 . 1.198(4) ?
  O1 C1 . 1.220(4) ?
  C1 C2 . 1.463(5) ?
  C1 C12 . 1.513(5) ?
  N1 C15 . 1.367(5) ?
  N1 C14 . 1.390(4) ?
  N1 C16 . 1.480(5) ?
  C11 C10 . 1.389(5) ?
  C11 C2 . 1.408(5) ?
  C14 C13 . 1.491(5) ?
  C13 C12 . 1.347(4) ?
  C2 C3 . 1.365(5) ?
  C3 C4 . 1.414(5) ?
  C3 H3 . 0.93 ?
  C8 C7 . 1.420(5) ?
  C8 H8 . 0.93 ?
  C10 C6 . 1.407(5) ?
  C10 C5 . 1.421(5) ?
  C6 C7 . 1.378(5) ?
  C6 H6 . 0.93 ?
  C4 C5 . 1.360(6) ?
  C4 H4 . 0.93 ?
  C5 H5 . 0.93 ?
  C7 H7 . 0.93 ?
  C16 C17 . 1.507(5) ?
  C16 H16A . 0.97 ?
  C16 H16B . 0.97 ?
  C17 H17A . 0.96 ?
  C17 H17B . 0.96 ?
  C17 H17C . 0.96 ?