#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010513.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_2010513
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  88
_journal_page_last  89
_publ_section_title
;
trans,trans-2-Cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
;
loop_
_publ_author_name
  'Nesterov, Vladimir N.'
  'Antipin, Mikhail Yu.'
  'Timofeeva, Tatiana V.'
  'Clark, Ronald D.'
_chemical_formula_sum  'C13 H12 N2 O S'
_chemical_formula_weight  244.31
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  6.4590(13)
_cell_length_b  15.662(3)
_cell_length_c  12.276(3)
_cell_angle_alpha  90.00
_cell_angle_beta  95.51(3)
_cell_angle_gamma  90.00
_cell_volume  1236.1(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.313
_diffrn_ambient_temperature  295(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .1221(2)  .74352(7)  .15076(11)  .0685(5) Uani d . 1 . S
  O1 1.3971(5)  .5001(2)  -.2771(3)  .0676(9) Uani d . 1 . O
  N1  .6636(7)  .9262(3)  -.0180(4)  .0787(13) Uani d . 1 . N
  N2  .2078(6)  .9008(2)  .1019(3)  .0578(10) Uani d . 1 . N
  H1N  .279(7)  .943(3)  .069(4)  .080(16) Uiso d . 1 . H
  H2N  .099(7)  .913(3)  .130(4)  .062(14) Uiso d . 1 . H
  C1  .8939(6)  .5876(3)  -.1211(3)  .0482(10) Uani d . 1 . C
  C2  .9184(6)  .4997(3)  -.1393(4)  .0560(11) Uani d . 1 . C
  H2A  .8214(6)  .4617(3)  -.1158(4)  .067 Uiso calc R 1 . H
  C3 1.0828(7)  .4683(3)  -.1915(4)  .0563(11) Uani d . 1 . C
  H3A 1.0948(7)  .4099(3)  -.2031(4)  .068 Uiso calc R 1 . H
  C4 1.2280(6)  .5231(3)  -.2259(3)  .0506(10) Uani d . 1 . C
  C5 1.2062(7)  .6111(3)  -.2093(4)  .0580(11) Uani d . 1 . C
  H5A 1.3030(7)  .6487(3)  -.2336(4)  .070 Uiso calc R 1 . H
  C6 1.0431(6)  .6419(3)  -.1573(3)  .0557(11) Uani d . 1 . C
  H6A 1.0321(6)  .7004(3)  -.1461(3)  .067 Uiso calc R 1 . H
  C7  .7203(6)  .6166(3)  -.0663(3)  .0528(11) Uani d . 1 . C
  H7A  .6301(6)  .5749(3)  -.0449(3)  .063 Uiso calc R 1 . H
  C8  .6748(6)  .6979(3)  -.0428(3)  .0529(10) Uani d . 1 . C
  H8A  .7622(6)  .7411(3)  -.0632(3)  .063 Uiso calc R 1 . H
  C9  .4982(7)  .7207(3)  .0120(3)  .0508(10) Uani d . 1 . C
  H9A  .4129(7)  .6763(3)  .0310(3)  .061 Uiso calc R 1 . H
  C10  .4428(6)  .8005(2)  .0390(3)  .0489(10) Uani d . 1 . C
  C11  .2559(6)  .8197(2)  .0960(3)  .0496(10) Uani d . 1 . C
  C12  .5662(7)  .8700(3)  .0074(4)  .0588(11) Uani d . 1 . C
  C13 1.4261(8)  .4114(3)  -.2968(5)  .0757(14) Uani d . 1 . C
  H13A 1.5499(8)  .4035(3)  -.3331(5)  .114 Uiso calc R 1 . H
  H13B 1.3084(8)  .3897(3)  -.3422(5)  .114 Uiso calc R 1 . H
  H13C 1.4396(8)  .3812(3)  -.2284(5)  .114 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  .0753(8)  .0490(7)  .0867(9)  -.0128(6)  .0372(7)  -.0034(6)
  O1  .066(2)  .060(2)  .081(2)  .007(2)  .031(2)  .004(2)
  N1  .079(3)  .057(2)  .107(3)  -.003(2)  .041(2)  .013(2)
  N2  .065(2)  .043(2)  .071(3)  -.002(2)  .034(2)  .004(2)
  C1  .048(2)  .049(2)  .047(2)  -.003(2)  .004(2)  -.004(2)
  C2  .063(2)  .044(2)  .063(3)  -.006(2)  .018(2)  .006(2)
  C3  .070(3)  .043(2)  .057(3)  .005(2)  .010(2)  .000(2)
  C4  .052(2)  .054(2)  .046(2)  .000(2)  .008(2)  .006(2)
  C5  .057(2)  .044(2)  .075(3)  -.007(2)  .013(2)  .002(2)
  C6  .060(2)  .043(2)  .065(3)  -.001(2)  .011(2)  -.003(2)
  C7  .058(2)  .047(2)  .054(3)  -.006(2)  .009(2)  .004(2)
  C8  .058(2)  .050(2)  .051(2)  .001(2)  .010(2)  .002(2)
  C9  .055(2)  .048(2)  .050(2)  -.005(2)  .008(2)  .000(2)
  C10  .055(2)  .040(2)  .053(2)  -.007(2)  .009(2)  .001(2)
  C11  .059(2)  .039(2)  .052(2)  -.005(2)  .009(2)  -.001(2)
  C12  .062(3)  .051(3)  .067(3)  .002(2)  .022(2)  .003(2)
  C13  .080(3)  .067(3)  .085(4)  .007(3)  .033(3)  -.006(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C11 . . 1.653(4) yes
  O1 C4 . . 1.361(5) yes
  O1 C13 . . 1.425(6) yes
  N1 C12 . . 1.143(6) yes
  N2 C11 . . 1.312(5) yes
  N2 H1N . .  .92(5) yes
  N2 H2N . .  .83(5) yes
  C1 C6 . . 1.390(6) no
  C1 C2 . . 1.407(6) no
  C1 C7 . . 1.435(6) yes
  C2 C3 . . 1.382(6) no
  C2 H2A . .  .93 no
  C3 C4 . . 1.368(6) no
  C3 H3A . .  .93 no
  C4 C5 . . 1.401(6) no
  C5 C6 . . 1.370(6) no
  C5 H5A . .  .93 no
  C6 H6A . .  .93 no
  C7 C8 . . 1.344(6) yes
  C7 H7A . .  .93 no
  C8 C9 . . 1.424(6) yes
  C8 H8A . .  .93 no
  C9 C10 . . 1.351(6) yes
  C9 H9A . .  .93 no
  C10 C12 . . 1.425(6) yes
  C10 C11 . . 1.483(6) yes
  C13 H13A . .  .96 no
  C13 H13B . .  .96 no
  C13 H13C . .  .96 no