#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011892.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_2011892
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  433
_journal_page_last  434
_publ_section_title
;
1-Phenyl-3-(1-hydroxyethylidene)-pyrrolidine-2,4-dione
;
loop_
_publ_author_name
  'Ellis, Dianne D.'
  'Spek, Anthony L.'
_chemical_formula_moiety  'C12 H11 N O3'
_chemical_formula_sum  'C12 H11 N O3'
_chemical_formula_weight  217.22
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.5984(5)
_cell_length_b  7.1839(4)
_cell_length_c  11.2817(6)
_cell_angle_alpha  103.084(4)
_cell_angle_beta  98.380(5)
_cell_angle_gamma  102.485(5)
_cell_volume  497.81(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.449
_diffrn_ambient_temperature  150(2)
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
  N1  .47500(18)  .2735(2)  .03260(12)  .0184(3) Uani d . 1 . . N
  O1  .64505(18)  .0406(2)  -.30332(12)  .0297(3) Uani d . 1 . . O
  H1  .740(4)  .123(5)  -.225(3)  .087(10) Uiso d . 1 . . H
  O2  .76248(17)  .25770(19)  -.06444(12)  .0273(3) Uani d . 1 . . O
  O3  .02648(17)  -.02524(19)  -.19521(12)  .0286(3) Uani d . 1 . . O
  C1  .2841(3)  -.1079(3)  -.39485(17)  .0255(4) Uani d . 1 . . C
  H1A  .3238  -.0745  -.4694  .038 Uiso calc R 1 . . H
  H1B  .1476  -.0796  -.3857  .038 Uiso calc R 1 . . H
  H1C  .2722  -.2487  -.4028  .038 Uiso calc R 1 . . H
  C2  .4485(2)  .0119(2)  -.28416(16)  .0194(3) Uani d . 1 . . C
  C3  .4062(2)  .0885(2)  -.17068(16)  .0186(3) Uani d . 1 . . C
  C4  .2024(2)  .0700(2)  -.13554(16)  .0206(4) Uani d . 1 . . C
  C5  .2429(2)  .1946(3)  -.00265(15)  .0207(4) Uani d . 1 . . C
  H5A  .1716  .3033  .0027  .025 Uiso calc R 1 . . H
  H5B  .1910  .1130  .0520  .025 Uiso calc R 1 . . H
  C6  .5700(2)  .2136(2)  -.06489(16)  .0187(3) Uani d . 1 . . C
  C7  .5727(2)  .3948(2)  .15333(15)  .0192(3) Uani d . 1 . . C
  C8  .4440(3)  .4370(3)  .23868(16)  .0226(4) Uani d . 1 . . C
  H8  .2947  .3836  .2148  .027 Uiso calc R 1 . . H
  C9  .5332(3)  .5563(3)  .35773(16)  .0268(4) Uani d . 1 . . C
  H9  .4440  .5847  .4146  .032 Uiso calc R 1 . . H
  C10  .7509(3)  .6351(3)  .39540(17)  .0280(4) Uani d . 1 . . C
  H10  .8112  .7170  .4772  .034 Uiso calc R 1 . . H
  C11  .8785(3)  .5917(3)  .31090(18)  .0284(4) Uani d . 1 . . C
  H11 1.0278  .6442  .3358  .034 Uiso calc R 1 . . H
  C12  .7925(2)  .4731(3)  .19057(16)  .0237(4) Uani d . 1 . . C
  H12  .8824  .4454  .1340  .028 Uiso calc R 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
  N1  .0135(6)  .0221(7)  .0179(7)  .0033(5)  .0032(5)  .0029(6)
  O1  .0202(6)  .0461(8)  .0228(7)  .0106(6)  .0068(5)  .0056(6)
  O2  .0152(5)  .0386(7)  .0246(7)  .0057(5)  .0049(5)  .0020(6)
  O3  .0174(6)  .0360(7)  .0248(7)  -.0004(5)  .0023(5)  .0016(6)
  C1  .0255(8)  .0258(9)  .0218(9)  .0058(7)  .0028(7)  .0017(7)
  C2  .0185(7)  .0207(8)  .0208(8)  .0079(6)  .0044(6)  .0063(7)
  C3  .0165(7)  .0192(8)  .0192(8)  .0045(6)  .0028(6)  .0042(7)
  C4  .0189(7)  .0213(8)  .0220(9)  .0048(6)  .0041(6)  .0068(7)
  C5  .0151(7)  .0249(9)  .0208(8)  .0031(6)  .0055(6)  .0044(7)
  C6  .0182(7)  .0205(8)  .0176(8)  .0054(6)  .0038(6)  .0054(7)
  C7  .0218(8)  .0178(8)  .0172(8)  .0050(6)  .0022(6)  .0046(7)
  C8  .0213(8)  .0254(9)  .0214(9)  .0073(7)  .0045(6)  .0058(7)
  C9  .0361(10)  .0270(9)  .0195(9)  .0121(8)  .0085(7)  .0048(8)
  C10  .0369(10)  .0240(9)  .0180(9)  .0060(8)  -.0018(7)  .0018(7)
  C11  .0250(8)  .0259(9)  .0281(10)  .0012(7)  -.0013(7)  .0042(8)
  C12  .0210(8)  .0249(9)  .0231(9)  .0046(7)  .0032(6)  .0046(7)
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
  N1 C5 . 1.4732(18) y
  N1 C6 . 1.375(2) y
  N1 C7 . 1.412(2) y
  O1 C2 . 1.3258(19) y
  O1 H1 .  .99(3) ?
  O2 C6 . 1.2398(18) y
  O3 C4 . 1.2205(19) y
  C1 C2 . 1.480(2) ?
  C1 H1A .  .9800 ?
  C1 H1B .  .9800 ?
  C1 H1C .  .9800 ?
  C2 C3 . 1.368(2) y
  C3 C4 . 1.444(2) y
  C3 C6 . 1.456(2) y
  C4 C5 . 1.514(2) ?
  C5 H5A .  .9900 ?
  C5 H5B .  .9900 ?
  C7 C8 . 1.399(2) ?
  C7 C12 . 1.400(2) ?
  C8 C9 . 1.384(2) ?
  C8 H8 .  .9500 ?
  C9 C10 . 1.387(2) ?
  C9 H9 .  .9500 ?
  C10 C11 . 1.388(3) ?
  C10 H10 .  .9500 ?
  C11 C12 . 1.390(2) ?
  C11 H11 .  .9500 ?
  C12 H12 .  .9500 ?