#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006466.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_2006466
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1343
_journal_page_last   1344
_publ_section_title
;
N-(p-Hydroxybenzylidene)phenylamine N-Oxide
;
loop_
_publ_author_name
  'Vijayalakshmi, L.'
  'Parthasarathi, V.'
  'Manishanker, P.'
_chemical_name_common   '\a-(4--Hydroxy phenyl)-N-Phenyl nitrone'
_chemical_formula_moiety   'C13 H11 N1 O2'
_chemical_formula_sum   'C13 H11 N O2'
_chemical_formula_structural   'C13 H11 N1 O2'
_chemical_formula_weight   213.23
_chemical_melting_point   487
_symmetry_cell_setting   orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, z'
  'x, -y+1/2, z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, -z'
  '-x, y-1/2, -z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a   18.033(9)
_cell_length_b   14.019(9)
_cell_length_c   8.973(5)
_cell_angle_alpha   90
_cell_angle_beta   90
_cell_angle_gamma   90
_cell_volume   2269(2)
_cell_formula_units_Z   8
_cell_measurement_temperature   293
_exptl_crystal_density_diffrn   1.249
_diffrn_ambient_temperature   293
_refine_ls_R_factor_obs  .035
_refine_ls_wR_factor_obs  .079
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
  O8  .62471(10)  .14149(10)  .1313(2)  .0520(5) Uani d . 1 . O
  O4  .88404(10)  .45819(10)  .0815(2)  .0601(5) Uani d . 1 . O
  N8  .60283(10)  .18808(12)  .2520(2)  .0425(5) Uani d . 1 . N
  C4  .82362(14)  .4123(2)  .1350(3)  .0473(6) Uani d . 1 . C
  C7  .63625(13)  .2644(2)  .3013(3)  .0448(6) Uani d . 1 . C
  C8  .53572(14)  .1539(2)  .3225(3)  .0456(6) Uani d . 1 . C
  C2  .7495(2)  .2706(2)  .1337(3)  .0536(7) Uani d . 1 . C
  C3  .80965(15)  .3209(2)  .0834(3)  .0593(8) Uani d . 1 . C
  C1  .70133(12)  .3093(2)  .2403(3)  .0431(6) Uani d . 1 . C
  C5  .77657(13)  .45249(15)  .2404(3)  .0480(6) Uani d . 1 . C
  C6  .71760(15)  .4011(2)  .2935(3)  .0497(7) Uani d . 1 . C
  C13  .4787(2)  .1236(2)  .2323(3)  .0599(7) Uani d . 1 . C
  C9  .5297(2)  .1513(2)  .4753(3)  .0623(8) Uani d . 1 . C
  C12  .4139(2)  .0935(2)  .2974(4)  .0756(9) Uani d . 1 . C
  C11  .4070(2)  .0912(2)  .4503(4)  .0756(10) Uani d . 1 . C
  C10  .4643(2)  .1200(2)  .5395(4)  .0761(10) Uani d . 1 . C
  H7  .6115  .2935  .3841  .048 Uiso d . 1 . H
  H6  .6862  .4253  .3614  .054 Uiso d . 1 . H
  H4  .6166  .0233  .1087  .065 Uiso d . 1 . H
  H2  .7407  .2096  .0966  .077 Uiso d . 1 . H
  H10  .4612  .1159  .6427  .083 Uiso d . 1 . H
  H5  .7840  .5164  .2803  .051 Uiso d . 1 . H
  H3  .8439  .2950  .0092  .063 Uiso d . 1 . H
  H13  .4850  .1268  .1277  .064 Uiso d . 1 . H
  H11  .3633  .0696  .4971  .081 Uiso d . 1 . H
  H12  .3709  .0770  .2340  .082 Uiso d . 1 . H
  H9  .5679  .1648  .5300  .067 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
  O8  .0612(11)  .0501(9)  .0449(10)  -.0018(8)  .0089(9)  -.0073(8)
  O4  .0544(11)  .0520(10)  .0738(14)  -.0073(9)  .0170(11)  -.0055(8)
  N8  .0448(12)  .0461(11)  .0367(11)  .0006(9)  -.0013(11)  -.0011(10)
  C4  .0428(15)  .0483(15)  .051(2)  .0030(12)  .0003(14)  .0044(13)
  C7  .0459(15)  .0505(14)  .0380(14)  .0017(12)  .0008(12)  -.0057(11)
  C8  .047(2)  .0471(14)  .0424(15)  -.0024(12)  .0032(13)  .0010(12)
  C2  .0512(14)  .049(2)  .061(2)  -.0032(12)  .009(2)  -.0107(13)
  C3  .054(2)  .052(2)  .072(2)  .0000(13)  .020(2)  -.0133(13)
  C1  .0429(14)  .0460(13)  .0405(14)  -.0003(11)  .0001(13)  -.0020(12)
  C5  .0512(15)  .0422(12)  .051(2)  -.0028(11)  .0004(14)  -.0047(13)
  C6  .056(2)  .0491(14)  .0439(15)  .0029(12)  .0094(14)  -.0042(11)
  C13  .055(2)  .070(2)  .054(2)  -.0091(13)  -.001(2)  .0005(14)
  C9  .071(2)  .069(2)  .047(2)  -.0118(15)  .004(2)  -.0042(14)
  C12  .053(2)  .089(2)  .085(3)  -.015(2)  .005(2)  .000(2)
  C11  .060(2)  .075(2)  .092(3)  -.013(2)  .025(2)  .005(2)
  C10  .093(3)  .077(2)  .058(2)  -.011(2)  .029(2)  .0026(15)
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
  O8 N8 . 1.325(2) ?
  O4 C4 . 1.353(3) yes
  N8 C7 . 1.304(3) ?
  N8 C8 . 1.447(3) ?
  C4 C3 . 1.386(3) yes
  C4 C5 . 1.390(4) yes
  C7 C1 . 1.440(3) ?
  C7 H7 .  .959(2) ?
  C8 C9 . 1.376(4) yes
  C8 C13 . 1.376(4) yes
  C2 C3 . 1.370(4) yes
  C2 C1 . 1.401(4) yes
  C2 H2 .  .931(2) ?
  C3 H3 .  .979(3) ?
  C1 C6 . 1.404(3) yes
  C5 C6 . 1.370(3) yes
  C5 H5 .  .975(2) ?
  C6 H6 .  .899(3) ?
  C13 C12 . 1.373(4) yes
  C13 H13 .  .947(3) ?
  C9 C10 . 1.385(4) yes
  C9 H9 .  .866(3) ?
  C12 C11 . 1.378(5) yes
  C12 H12 .  .989(3) ?
  C11 C10 . 1.368(5) yes
  C11 H11 .  .944(3) ?
  C10 H10 .  .929(3) ?
_cod_database_code 2006466