#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011539.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_2011539
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e507
_journal_page_last  e508
_publ_section_title
;
Fumaric acid--trans-cinnamamide (1/2)
;
loop_
_publ_author_name
  'Hosomi, Hiroyuki'
  'Ohba, Shigeru'
  'Ito, Yoshikatsu'
_chemical_formula_moiety  'C4 H4 O4, 2C9 H9 N1 O1'
_chemical_formula_sum  'C22 H22 N2 O6 '
_chemical_formula_iupac  'C4 H4 O4, 2C9 H9 N1 O1'
_chemical_formula_weight  410.43
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  11.505(2)
_cell_length_b  5.2980(10)
_cell_length_c  16.886(2)
_cell_angle_alpha  90
_cell_angle_beta  94.057(9)
_cell_angle_gamma  90
_cell_volume  1026.6(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298.0(10)
_exptl_crystal_density_diffrn  1.328
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
  O1  .37287(9)  .1242(2)  .19944(7)  .0617(3) Uani d . 1.000 . . O
  O2  .38800(10)
  .8094(3)  .40520(10)
  .0577(4) Uani d P  .921(3) . A O
  O2*  .387(2)  .890(4)  .3960(10)
  .0577 Uiso d P  .079(3) . B O
  O3  .29200(10)
  .4466(3)  .39350(10)
  .0616(4) Uani d P  .921(3) . A O
  O3*  .313(2)  .504(4)  .4180(10)
  .0615 Uiso d P  .079(3) . B O
  N4  .35200(10)
  .5418(3)  .18380(10)
  .0636(4) Uani d . 1.000 . . N
  C5  .37870(10)
  .5894(4)  .42138(9)  .0405(4) Uani d P  .921(3) . A C
  C5*  .385(2)  .694(5)  .4330(10)
  .0405 Uiso d P  .079(3) . B C
  C6  .46170(10)
  .4436(3)  .47534(9)  .0401(4) Uani d P  .921(3) . A C
  C6*  .4840(10)
  .612(4)  .4887(10)  .0401 Uiso d P  .079(3) . B C
  C7  .41000(10)
  .3411(3)  .21127(9)  .0454(3) Uani d . 1.000 . . C
  C8  .52270(10)
  .3861(3)  .25671(9)  .0463(3) Uani d . 1.000 . . C
  C9  .57150(10)
  .2074(3)  .30237(8)  .0427(3) Uani d . 1.000 . . C
  C10  .68170(10)
  .2190(3)  .35144(8)  .0400(3) Uani d . 1.000 . . C
  C11  .70540(10)
  .0326(3)  .40790(10)
  .0552(4) Uani d . 1.000 . . C
  C12  .8072(2)  .0384(4)  .45720(10)
  .0657(5) Uani d . 1.000 . . C
  C13  .8867(2)  .2263(4)  .44890(10)
  .0665(5) Uani d . 1.000 . . C
  C14  .86620(10)
  .4099(4)  .39210(10)
  .0651(5) Uani d . 1.000 . . C
  C15  .76370(10)
  .4076(3)  .34362(9)  .0524(4) Uani d . 1.000 . . C
  H3  .239(2)  .539(5)  .3620(10)
  .09349(9) Uiso d P  .921(3) . A H
  H4A  .282(2)  .518(4)  .1600(10)
  .08221(8) Uiso d . 1.000 . . H
  H4B  .375(2)  .698(5)  .1950(10)
  .09092(9) Uiso d . 1.000 . . H
  H6  .4580(10)
  .262(3)  .4740(10)  .04677(6) Uiso d P  .921(3) . A H
  H8  .5550(10)
  .549(4)  .2520(10)
  .06350(6) Uiso d . 1.000 . . H
  H9  .5290(10)
  .055(3)  .3040(10)  .05878(6) Uiso d . 1.000 . . H
  H11  .649(2)  -.100(4)  .4120(10)
  .07252(7) Uiso d . 1.000 . . H
  H12  .818(2)  -.094(4)  .4960(10)
  .08459(8) Uiso d . 1.000 . . H
  H13  .957(2)  .232(4)  .4850(10)
  .09171(8) Uiso d . 1.000 . . H
  H14  .921(2)  .542(4)  .3850(10)
  .08002(7) Uiso d . 1.000 . . H
  H15  .7500(10)
  .539(3)  .3040(10)
  .06406(6) Uiso d . 1.000 . . 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
  O1  .0488(6)  .0455(6)  .0863(8)  -.0004(5)  -.0277(5)  -.0001(5)
  O2  .0542(7)  .0440(9)  .0715(9)  -.0091(7)  -.0198(6)  .0123(8)
  O3  .0532(7)  .0426(7)  .0830(10)
  -.0047(5)  -.0342(7)  .0049(6)
  N4  .0531(8)  .0480(8)  .0860(10)
  .0080(6)  -.0236(7)  .0032(7)
  C5  .0357(7)  .0394(8)  .0451(8)  -.0001(7)  -.0064(6)  -.0008(7)
  C6  .0364(7)  .0361(8)  .0469(8)  -.0018(6)  -.0043(6)  .0016(6)
  C7  .0395(7)  .0426(7)  .0526(8)  .0032(6)  -.0069(6)  .0002(6)
  C8  .0398(7)  .0409(7)  .0565(8)  -.0015(6)  -.0081(6)  .0003(6)
  C9  .0362(6)  .0408(7)  .0505(7)  -.0014(5)  -.0022(5)  -.0006(6)
  C10  .0353(6)  .0421(7)  .0419(6)  .0035(5)  -.0015(5)  -.0014(5)
  C11  .0488(8)  .0539(9)  .0616(9)  .0003(7)  -.0050(7)  .0122(7)
  C12  .0613(10)  .0720(10)
  .0617(10)  .0106(9)  -.0140(8)  .0167(9)
  C13  .0498(9)  .0780(10)
  .0690(10)
  .0080(8)  -.0214(8)  -.0048(9)
  C14  .0454(8)  .0700(10)
  .0770(10)
  -.0126(8)  -.0133(8)  .0019(9)
  C15  .0451(8)  .0535(9)  .0572(9)  -.0056(6)  -.0067(6)  .0093(7)
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
  O1 C7 . . 1.237(2) yes
  O2 C5 . . 1.203(3) yes
  O2* C5* . . 1.21(3) no
  O3 C5 . . 1.312(2) yes
  O3 H3 . .  .923(2) no
  O3* C5* . . 1.32(3) no
  N4 C7 . . 1.322(2) yes
  N4 H4A . .  .88(2) no
  N4 H4B . .  .89(2) no
  C5 C6 . . 1.489(2) yes
  C5* C6* . . 1.50(2) no
  C6 C6 . 3_666 1.314(3) yes
  C6 H6 . .  .96(2) no
  C6* C6* . 3_666 1.29(4) yes
  C7 C8 . . 1.479(2) yes
  C8 C9 . . 1.321(2) yes
  C8 H8 . .  .94(2) no
  C9 C10 . . 1.465(2) no
  C9 H9 . .  .94(2) no
  C10 C11 . . 1.387(2) no
  C10 C15 . . 1.387(2) no
  C11 C12 . . 1.388(2) no
  C11 H11 . .  .96(2) no
  C12 C13 . . 1.367(3) no
  C12 H12 . .  .96(2) no
  C13 C14 . . 1.374(3) no
  C13 H13 . .  .97(2) no
  C14 C15 . . 1.388(2) no
  C14 H14 . .  .96(2) no
  C15 H15 . .  .97(2) no