#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010325.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_2010325
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1930
_journal_page_last  1931
_publ_section_title
;
trans-5-Nitro-2-furanacrylic Acid
;
loop_
_publ_author_name
  'Olszak, Tomasz A.'
  'Peeters, Oswald M.'
  'Blaton, Norbert M.'
  'De Ranter, Camiel J.'
_chemical_formula_moiety  'C7 H5 N1 O5 '
_chemical_formula_sum  'C7 H5 N1 O5 '
_chemical_formula_analytical  'C7 H5 N1 O5 '
_chemical_formula_weight  183.12
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  '+x,+y,+z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  5.154(4)
_cell_length_b  14.253(5)
_cell_length_c  10.400(5)
_cell_angle_alpha  90.00
_cell_angle_beta  99.61(6)
_cell_angle_gamma  90.00
_cell_volume  753.3(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.615
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  0.041
_refine_ls_wR_factor_obs  0.053
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_calc_attached_atom
_atom_site_type_symbol
  O1 .1267(3) .41310(10)
  .87350(10)
  .0371(4) aniso . . O
  C2 -.0253(4) .33610(10)
  .8335(2) .0354(6) aniso . . C
  C21 .0798(4) .24470(10)
  .8683(2) .0369(6) aniso . . C
  C22 .3126(4) .22660(10)
  .9404(2) .0378(6) aniso . . C
  C23 .3948(4) .12860(10)
  .9641(2) .0348(6) aniso . . C
  O231 .6363(3) .11960(10)
  1.0300(2) .0483(5) aniso . . O
  O232 .2561(3) .06130(10)
  .92650(10)
  .0449(5) aniso . . O
  C3 -.2612(4) .36380(10)
  .7643(2) .0410(7) aniso . . C
  C4 -.2601(4) .46260(10)
  .7606(2) .0424(7) aniso . . C
  C5 -.0234(4) .48760(10)
  .8269(2) .0357(6) aniso . . C
  N50 .0889(3) .57770(10)
  .8549(2) .0414(5) aniso . . N
  O501 .3145(4) .58300(10)
  .9144(2) .0640(7) aniso . . O
  O502 -.0488(3) .64530(10)
  .8155(2) .0584(7) aniso . . O
  H21 -.030(4) .192(2) .834(2) .045(6) iso . . H
  H22 .420(4) .273(2) .970(2) .042(6) iso . . H
  H231 .672(5) .059(2) 1.048(2) .067(8) iso . . H
  H3 -.394(5) .319(2) .725(3) .072(8) iso . . H
  H4 -.387(5) .506(2) .724(3) .061(7) iso . . 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 .0405(8) .0209(6) .0459(8) .0021(5) -.0045(6) .0027(5)
  C2 .0390(10)
  .0241(9) .0410(10)
  .0015(7) .0018(8) .0000(7)
  C21 .0410(10)
  .0217(8) .0460(10)
  .0021(7) .0012(8) .0012(7)
  C22 .0400(10)
  .0240(10)
  .0470(10)
  .0003(8) .0000(8) -.0023(8)
  C23 .0380(10)
  .024(9) .0400(10)
  .0010(7) -.0012(8) .0015(7)
  O231 .039(8) .027(7) .0710(10)
  .0028(7) -.0128(7) .0018(6)
  O232 .046(8) .019(6) .062(9) .0024(6) -.0130(6) .0004(5)
  C3 .0380(10)
  .0280(10)
  .0540(10)
  .0022(8) -.0034(9) .0012(7)
  C4 .0380(10)
  .0310(10)
  .0550(10)
  .0062(8) -.0009(9) .0070(8)
  C5 .0420(10)
  .023(9) .0410(10)
  .0043(7) .0014(8) .0059(7)
  N50 .0570(10)
  .023(8) .043(9) .0026(6) .0030(8) .0019(7)
  O501 .0640(10)
  .039(9) .0780(10)
  -.0056(7) -.0195(9) -.0080(7)
  O502 .0740(10)
  .024(8) .0740(10)
  .0069(7) .0044(9) .0116(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C2 1.372(2) yes
  O1 C5 1.355(2) yes
  C2 C21 1.434(2) yes
  C2 C3 1.364(2) yes
  C21 C22 1.330(2) yes
  C21 H21 .97(2) no
  C22 C23 1.469(2) yes
  C22 H22 .88(2) no
  C23 O231 1.323(2) yes
  C23 O232 1.221(2) yes
  O231 H231 .90(2) no
  C3 C4 1.409(2) yes
  C3 H3 .98(2) no
  C4 C5 1.345(2) yes
  C4 H4 .93(2) no
  C5 N50 1.419(2) yes
  N50 O501 1.225(2) yes
  N50 O502 1.226(2) yes