#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200732.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_2200732
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1247
_journal_page_last  o1249
_publ_section_title
;
1-(2,6-Dimethylphenylamino)propane-1,2-dione dioxime
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'H\"okelek, Tuncer'
  'Z\"ulfikaro\(glu, Ay\,sin'
  'Bat\?i, H\"umeyra'
_chemical_formula_moiety  'C11 H15 N3 O2'
_chemical_formula_sum  'C11 H15 N3 O2'
_chemical_formula_iupac  'C11 H15 N3 O2'
_chemical_formula_weight  221.26
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.404(2)
_cell_length_b  7.672(2)
_cell_length_c  17.592(3)
_cell_angle_alpha  90.00
_cell_angle_beta  102.620(19)
_cell_angle_gamma  90.00
_cell_volume  1106.8(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.328
_diffrn_ambient_temperature  296
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
  H2'  -.001(6)  .484(5)  .257(2)  .084(12) Uiso d . 1 . . H
  H1'  .171(4) 1.238(4)  .2095(19)  .059(9) Uiso d . 1 . . H
  O2  .0943(2)  .4846(2)  .23763(11)  .0410(5) Uani d . 1 . . O
  N3  .0955(2)  .6571(3)  .21243(12)  .0350(5) Uani d . 1 . . N
  O1  .2174(2) 1.1672(2)  .18322(12)  .0462(5) Uani d . 1 . . O
  N2  .1935(2)  .9994(2)  .21332(12)  .0353(5) Uani d . 1 . . N
  N1  .3288(3)  .9185(3)  .11603(11)  .0343(5) Uani d . 1 . . N
  C2  .1988(3)  .7485(3)  -.00021(14)  .0376(6) Uani d . 1 . . C
  C9  .2472(3)  .8819(3)  .17276(13)  .0296(5) Uani d . 1 . . C
  C10  .2328(3)  .6975(3)  .19670(13)  .0305(5) Uani d . 1 . . C
  C1  .3401(3)  .8122(3)  .05008(12)  .0317(5) Uani d . 1 . . C
  C6  .4952(3)  .7885(3)  .03508(14)  .0351(5) Uani d . 1 . . C
  C11  .3747(3)  .5792(3)  .20340(18)  .0469(7) Uani d . 1 . . C
  H11A  .3460  .4633  .2196  .070 Uiso calc R 1 . . H
  H11B  .4669  .6255  .2422  .070 Uiso calc R 1 . . H
  H11C  .4051  .5706  .1528  .070 Uiso calc R 1 . . H
  C7  .6462(3)  .8467(4)  .09158(16)  .0452(6) Uani d . 1 . . C
  H7A  .6159  .9020  .1366  .068 Uiso calc R 1 . . H
  H7B  .7055  .9305  .0661  .068 Uiso calc R 1 . . H
  H7C  .7159  .7456  .1090  .068 Uiso calc R 1 . . H
  C3  .2175(4)  .6656(4)  -.06836(16)  .0482(7) Uani d . 1 . . C
  H3  .1240  .6211  -.1034  .058 Uiso calc R 1 . . H
  C5  .5062(3)  .7056(4)  -.03430(15)  .0444(6) Uani d . 1 . . C
  H5  .6101  .6890  -.0463  .053 Uiso calc R 1 . . H
  C4  .3678(4)  .6472(4)  -.08579(15)  .0502(7) Uani d . 1 . . C
  H4  .3769  .5942  -.1334  .060 Uiso calc R 1 . . H
  C8  .0302(3)  .7682(4)  .01495(17)  .0509(7) Uani d . 1 . . C
  H8A  .0368  .8288  .0646  .076 Uiso calc R 1 . . H
  H8B  -.0183  .6528  .0174  .076 Uiso calc R 1 . . H
  H8C  -.0376  .8360  -.0272  .076 Uiso calc R 1 . . H
  H1  .341(3) 1.021(4)  .1108(16)  .037(7) 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
  O2  .0473(10)  .0298(9)  .0525(11)  -.0013(7)  .0253(9)  .0042(7)
  N3  .0396(11)  .0297(10)  .0393(11)  .0005(8)  .0163(9)  .0020(8)
  O1  .0620(12)  .0279(9)  .0553(11)  .0036(8)  .0271(10)  .0000(8)
  N2  .0412(11)  .0295(11)  .0390(11)  .0006(8)  .0168(9)  -.0013(8)
  N1  .0464(12)  .0267(10)  .0351(10)  -.0032(8)  .0202(9)  -.0018(8)
  C2  .0434(13)  .0358(13)  .0335(12)  -.0010(10)  .0085(10)  .0039(10)
  C9  .0295(10)  .0303(11)  .0304(10)  .0001(9)  .0097(8)  -.0009(9)
  C10  .0353(11)  .0292(11)  .0296(11)  .0005(9)  .0126(9)  -.0008(9)
  C1  .0422(12)  .0280(11)  .0276(11)  .0024(9)  .0135(9)  .0021(8)
  C6  .0415(13)  .0316(12)  .0350(12)  .0003(10)  .0144(10)  .0024(9)
  C11  .0436(14)  .0385(14)  .0650(17)  .0095(11)  .0257(13)  .0155(12)
  C7  .0402(14)  .0526(16)  .0457(14)  -.0024(11)  .0159(11)  .0001(12)
  C3  .0588(17)  .0460(15)  .0367(13)  -.0038(13)  .0039(12)  -.0034(12)
  C5  .0563(16)  .0441(15)  .0388(13)  .0080(12)  .0235(12)  .0010(11)
  C4  .0727(19)  .0463(16)  .0343(13)  .0043(14)  .0176(13)  -.0069(11)
  C8  .0403(14)  .0629(19)  .0480(15)  -.0055(13)  .0062(12)  .0027(13)
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
  O2 N3 . 1.396(3) yes
  O2 H2' .  .94(5) no
  N3 C10 . 1.282(3) yes
  O1 N2 . 1.423(3) yes
  O1 H1' .  .86(3) no
  N2 C9 . 1.290(3) yes
  N1 C9 . 1.358(3) yes
  N1 C1 . 1.438(3) yes
  N1 H1 .  .80(3) no
  C2 C3 . 1.396(4) ?
  C2 C1 . 1.404(3) ?
  C2 C8 . 1.506(4) ?
  C9 C10 . 1.489(3) yes
  C10 C11 . 1.482(3) yes
  C1 C6 . 1.398(3) ?
  C6 C5 . 1.397(3) ?
  C6 C7 . 1.498(4) ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C11 H11C .  .9800 ?
  C7 H7A .  .9800 ?
  C7 H7B .  .9800 ?
  C7 H7C .  .9800 ?
  C3 C4 . 1.371(4) ?
  C3 H3 .  .9500 ?
  C5 C4 . 1.383(4) ?
  C5 H5 .  .9500 ?
  C4 H4 .  .9500 ?
  C8 H8A .  .9800 ?
  C8 H8B .  .9800 ?
  C8 H8C .  .9800 ?