#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007341.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_2007341
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  787
_journal_page_last  788
_publ_section_title
;
trans-2-(2-Thienyl)-3-(5-phenyl-2-furyl)propenenitrile
;
loop_
_publ_author_name
  "Lokaj, J\'an"
  "\<Stetinov\'a, Jarmila"
  'Kada, Rudolf'
  "Kettmann, Viktor"
  'Warda, Salam A.'
_chemical_formula_moiety  'C17 H11 N O S'
_chemical_formula_sum  'C17 H11 N O S'
_chemical_formula_weight  277.33
_chemical_melting_point  408
_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  10.456(2)
_cell_length_b  11.277(2)
_cell_length_c  12.676(3)
_cell_angle_alpha  90.00
_cell_angle_beta  112.40(3)
_cell_angle_gamma  90.00
_cell_volume  1381.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.333
_exptl_crystal_density_meas  1.340(10)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0610
_refine_ls_wR_factor_obs  .1415
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  .2198(2)  .9044(2)  .0969(2)  .0692(6) Uani d PDU  .626(4) 1 S
  C1  .2421(13) 1.0065(13)  .0085(11)  .067(2) Uani d PDU  .626(4) 1 C
  H1  .3032(13) 1.0701(13)  .0319(11)  .081 Uiso calc PR  .626(4) 1 H
  C2  .1598(17)  .9839(10)  -.1005(11)  .065(2) Uani d PDU  .626(4) 1 C
  H2  .1670(17) 1.0219(10)  -.1631(11)  .078 Uiso calc PR  .626(4) 1 H
  C3  .0612(12)  .8952(12)  -.1083(8)  .077(3) Uani d PDU  .626(4) 1 C
  H3  -.0138(12)  .8779(12)  -.1752(8)  .092 Uiso calc PR  .626(4) 1 H
  C4  .0872(2)  .8376(2)  -.00761(15)  .0456(5) Uani d DU 1 . C
  S1'  .0411(4)  .8975(5)  -.1376(4)  .0609(9) Uani d PDU  .374(4) 2 S
  C1'  .152(3) 1.0096(17)  -.0925(17)  .066(4) Uani d PDU  .374(4) 2 C
  H1'  .149(3) 1.0787(17)  -.1336(17)  .079 Uiso calc PR  .374(4) 2 H
  C2'  .248(2)  .987(2)  .012(2)  .075(5) Uani d PDU  .374(4) 2 C
  H2'  .331(2)  1.027(2)  .046(2)  .091 Uiso calc PR  .374(4) 2 H
  C3'  .2015(16)  .8910(17)  .0620(10)  .083(4) Uani d PDU  .374(4) 2 C
  H3'  .2477(16)  .8680(17)  .1375(10)  .100 Uiso calc PR  .374(4) 2 H
  C5  .0127(2)  .73812(15)  .01564(14)  .0423(4) Uani d . 1 . C
  C6  .0763(2)  .6868(2)  .1275(2)  .0496(5) Uani d . 1 . C
  N1  .1309(2)  .6517(2)  .2183(2)  .0744(6) Uani d . 1 . N
  C7  -.1096(2)  .6983(2)  -.05921(14)  .0471(5) Uani d . 1 . C
  C8  -.1947(2)  .6044(2)  -.04650(15)  .0467(5) Uani d . 1 . C
  C9  -.3214(2)  .5660(2)  -.1155(2)  .0589(5) Uani d . 1 . C
  C10  -.3576(2)  .4738(2)  -.0574(2)  .0580(6) Uani d . 1 . C
  C11  -.2526(2)  .46007(15)  .0438(2)  .0455(5) Uani d . 1 . C
  O1  -.14973(11)  .54007(10)  .05301(10)  .0447(4) Uani d . 1 . O
  C12  -.2276(2)  .38477(15)  .1438(2)  .0462(5) Uani d . 1 . C
  C13  -.3282(2)  .3034(2)  .1436(2)  .0573(5) Uani d . 1 . C
  C14  -.3059(2)  .2326(2)  .2386(2)  .0648(6) Uani d . 1 . C
  C15  -.1864(2)  .2419(2)  .3327(2)  .0662(6) Uani d . 1 . C
  C16  -.0863(2)  .3222(2)  .3342(2)  .0652(6) Uani d . 1 . C
  C17  -.1069(2)  .3931(2)  .2390(2)  .0540(5) Uani d . 1 . C
  H7  -.1517  .7347  -.1283  .055 Uiso d . 1 . H
  H9  -.3746  .5946  -.1869  .053 Uiso d . 1 . H
  H10  -.4440  .4355  -.0890  .067 Uiso d . 1 . H
  H13  -.4157  .3005  .0736  .056 Uiso d . 1 . H
  H14  -.3780  .1786  .2362  .076 Uiso d . 1 . H
  H15  -.1675  .1945  .4021  .080 Uiso d . 1 . H
  H16  .0010  .3317  .4034  .058 Uiso d . 1 . H
  H17  -.0406  .4420  .2394  .055 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
  S1  .0563(7)  .0852(9)  .0584(11)  -.0264(5)  .0133(7)  .0014(8)
  C1  .073(4)  .053(4)  .086(4)  -.016(3)  .042(4)  -.007(3)
  C2  .092(4)  .037(5)  .085(3)  .006(4)  .055(3)  .009(3)
  C3  .103(6)  .064(4)  .054(5)  -.029(4)  .020(4)  -.003(3)
  C4  .0473(9)  .0433(10)  .0502(10)  .0044(7)  .0230(8)  .0001(7)
  S1'  .0669(13)  .0567(13)  .058(2)  -.0039(9)  .0228(14)  .0161(12)
  C1'  .090(7)  .023(6)  .090(7)  .002(5)  .040(6)  .006(4)
  C2'  .052(5)  .063(8)  .102(8)  -.028(5)  .019(6)  -.005(6)
  C3'  .099(8)  .096(7)  .047(6)  -.031(6)  .019(5)  -.006(6)
  C5  .0458(9)  .0400(9)  .0431(9)  .0053(7)  .0192(7)  .0020(7)
  C6  .0453(9)  .0503(10)  .0494(11)  -.0020(7)  .0138(8)  .0031(8)
  N1  .0685(11)  .0826(13)  .0561(11)  -.0091(9)  .0058(9)  .0152(9)
  C7  .0512(10)  .0472(10)  .0430(9)  .0030(7)  .0180(8)  .0050(7)
  C8  .0518(10)  .0470(10)  .0412(9)  .0009(7)  .0175(8)  .0007(7)
  C9  .0579(11)  .0675(12)  .0430(10)  -.0092(9)  .0099(8)  .0015(9)
  C10  .0538(11)  .0603(12)  .0557(12)  -.0183(8)  .0160(9)  -.0070(9)
  C11  .0480(9)  .0375(9)  .0553(10)  -.0062(7)  .0244(8)  -.0082(7)
  O1  .0446(7)  .0406(7)  .0480(7)  -.0026(5)  .0168(5)  .0010(5)
  C12  .0524(10)  .0341(9)  .0581(11)  .0009(7)  .0279(8)  -.0016(7)
  C13  .0604(11)  .0480(11)  .0701(12)  -.0069(8)  .0322(10)  -.0049(9)
  C14  .0736(13)  .0437(10)  .094(2)  -.0053(9)  .0510(12)  .0056(10)
  C15  .0741(14)  .0524(11)  .0834(15)  .0094(10)  .0425(12)  .0220(10)
  C16  .0620(11)  .0605(12)  .0721(14)  .0062(9)  .0246(10)  .0202(10)
  C17  .0516(10)  .0443(10)  .0677(13)  -.0005(7)  .0247(9)  .0101(8)
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 C4 . 1.687(2) yes
  S1 C1 . 1.684(13) yes
  C1 C2 . 1.345(11) yes
  C2 C3 . 1.41(2) yes
  C3 C4 . 1.364(11) yes
  C4 C3' . 1.329(13) ?
  C4 C5 . 1.459(3) yes
  C4 S1' . 1.673(5) ?
  S1' C1' . 1.66(2) ?
  C1' C2' . 1.34(2) ?
  C2' C3' . 1.43(2) ?
  C5 C7 . 1.346(3) yes
  C5 C6 . 1.438(3) yes
  C6 N1 . 1.144(3) yes
  C7 C8 . 1.431(3) yes
  C8 C9 . 1.351(3) yes
  C8 O1 . 1.373(2) yes
  C9 C10 . 1.407(3) yes
  C10 C11 . 1.342(3) yes
  C11 O1 . 1.374(2) yes
  C11 C12 . 1.463(3) yes
  C12 C17 . 1.377(3) ?
  C12 C13 . 1.396(3) ?
  C13 C14 . 1.387(3) ?
  C14 C15 . 1.364(3) ?
  C15 C16 . 1.379(3) ?
  C16 C17 . 1.394(3) ?