#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011704.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_2011704
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  86
_journal_page_last  87
_publ_section_title
;
p-Formamidobenzoic acid
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'P c'
loop_
_publ_author_name
  "Novoa de Armas, H\'ector"
  'Peeters, Oswald M.'
  'Blaton, Norbert M.'
  'De Ranter, Camiel J. '
  "Xu\'arez Marill, Lisbet"
_chemical_formula_moiety  'C8 H7 N1 O3'
_chemical_formula_sum            'C8 H7 N O3'
_[local]_cod_chemical_formula_sum_orig 'C8 H7 N1 O3'
_chemical_formula_iupac  'C8 H7 N1 O3'
_chemical_formula_weight  165.15
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
_cell_length_a  8.0595(7)
_cell_length_b  3.8631(2)
_cell_length_c  11.8120(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.160(8)
_cell_angle_gamma  90.00
_cell_volume  367.77(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.491
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_type_symbol
  C1 -.2422(4) .1414(8) .9069(3) .0292(8) aniso . . . C
  O11 -.0396(3) .1018(7) 1.0496(2) .0490(8) aniso . . . O
  C11 -.0762(3) .0236(8) .9427(2) .0317(8) iso . . . C
  O12 .0174(3) -.1352(6) .8820(2) .0455(7) aniso . . . O
  C2 -.2933(3) .0814(9) .7959(3) .0309(9) aniso . . . C
  C3 -.4501(4) .1755(9) .7587(3) .0332(8) aniso . . . C
  O4 -.7670(3) .1527(6) .6374(2) .0447(7) iso . . . O
  N4 -.7195(3) .4428(7) .8037(2) .0345(8) aniso . . . N
  C4 -.5580(4) .3352(7) .8342(3) .0284(9) iso . . . C
  C41 -.8105(4) .3455(9) .7144(3) .0360(10)
  aniso . . . C
  C5 -.5078(4) .4029(8) .9450(2) .0333(9) aniso . . . C
  C6 -.3508(4) .3066(9) .9804(2) .0325(9) iso . . . C
  H11 .04078 -.01225 1.07031 .0220(10)
  aniso calc O11 R H
  H2 -.22056 -.02422 .74558 .025(2) aniso calc C2 R H
  H3 -.4828 .1327 .6844 .045 iso calc C3 R H
  H4 -.76522 .59015 .84833 .030(2) aniso calc N4 R H
  H41 -.9179 .4328 .7102 .042 iso calc C41 R H
  H5 -.57975 .51235 .99498 .0290(10)
  aniso calc C5 R H
  H6 -.3174 .3530 1.0543 .041 iso calc C6 R 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
  O4  .0323(12)  .0586(15)  .0431(11)  -.0025(11)  -.0128(10)  -.0065(11)
  O11  .0379(13)  .0708(17)  .0383(11)  .0174(13)  -.0154(11)  -.0042(11)
  O12  .0298(11)  .0614(15)  .0453(12)  .0136(11)  -.0045(10)  -.0084(11)
  N4  .0256(13)  .0341(13)  .0438(15)  .0050(11)  -.0061(11)  -.0027(11)
  C1  .0243(15)  .0307(13)  .0326(14)  -.0008(12)  -.0049(13)  -.0001(12)
  C2  .0250(16)  .0367(16)  .0311(14)  .0021(13)  -.0050(12)  -.0019(13)
  C3  .0308(15)  .0383(16)  .0304(13)  .0015(14)  -.0058(13)  -.0040(12)
  C4  .0221(14)  .0264(13)  .0367(15)  .0009(13)  -.0077(12)  .0026(13)
  C5  .0302(15)  .0378(16)  .0319(15)  .0047(13)  -.0020(13)  -.0056(12)
  C6  .0285(14)  .0387(16)  .0302(13)  .0036(14)  -.0069(12)  -.0039(12)
  C11  .0252(13)  .0343(14)  .0355(15)  .0014(13)  -.0095(12)  .0015(13)
  C41  .0251(16)  .0421(17)  .0414(16)  -.0016(13)  -.0071(13)  .0056(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C11 1.474(4) no
  C1 C2 1.393(4) no
  C1 C6 1.389(4) no
  O11 H11 .820 no
  O11 C11 1.331(4) yes
  C11 O12 1.209(4) yes
  C2 H2 .930 no
  C2 C3 1.385(4) no
  C3 H3 .930 no
  C3 C4 1.391(4) no
  O4 C41 1.227(4) yes
  N4 H4 .860 no
  N4 C4 1.412(4) yes
  N4 C41 1.337(4) yes
  C4 C5 1.394(4) no
  C41 H41 .930 no
  C5 H5 .930 no
  C5 C6 1.383(4) no
  C6 H6 .930 no