#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008403.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_2008403
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
Ethyl 4-allyl-4-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylideneacetate
;
_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
  'Sersra, Souad'
  'Essassi, El-Mokhtar'
  'El-Bali, Brahim'
  'Bolte, Michael'
_chemical_formula_sum  'C15 H16 N2 O3'
_chemical_formula_weight  272.30
_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  9.222(5)
_cell_length_b  9.365(5)
_cell_length_c  16.728(9)
_cell_angle_alpha  90.00
_cell_angle_beta  104.620(10)
_cell_angle_gamma  90.00
_cell_volume  1397.9(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.294
_diffrn_ambient_temperature  173(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 0.5488(2) 0.6860(2) 0.50653(12) 0.0277(5) Uani d . 1 . . N
  H1 0.603(3) 0.635(3) 0.4790(14) 0.036(7) Uiso d . 1 . . H
  C2 0.5848(3) 0.6599(3) 0.58910(14) 0.0279(6) Uani d . 1 . . C
  C21 0.6944(3) 0.5698(3) 0.62811(15) 0.0320(6) Uani d . 1 . . C
  H21 0.7100 0.5556 0.6859 0.038 Uiso calc R 1 . . H
  C22 0.7883(3) 0.4946(3) 0.58544(15) 0.0286(6) Uani d . 1 . . C
  O22 0.77071(18) 0.49381(18) 0.50990(10) 0.0335(5) Uani d . 1 . . O
  O23 0.90049(18) 0.42483(18) 0.63747(10) 0.0361(5) Uani d . 1 . . O
  C24 1.0025(3) 0.3457(3) 0.60086(16) 0.0392(7) Uani d . 1 . . C
  H24A 1.0434 0.4084 0.5642 0.047 Uiso calc R 1 . . H
  H24B 0.9498 0.2647 0.5679 0.047 Uiso calc R 1 . . H
  C25 1.1254(4) 0.2925(4) 0.6705(2) 0.0776(12) Uani d . 1 . . C
  H25A 1.1974 0.2382 0.6484 0.116 Uiso calc R 1 . . H
  H25B 1.0832 0.2306 0.7062 0.116 Uiso calc R 1 . . H
  H25C 1.1762 0.3738 0.7026 0.116 Uiso calc R 1 . . H
  C3 0.4990(3) 0.7394(3) 0.63950(16) 0.0348(6) Uani d . 1 . . C
  O31 0.5217(2) 0.7152(2) 0.71389(11) 0.0507(6) Uani d . 1 . . O
  N4 0.3981(2) 0.8393(2) 0.60004(12) 0.0321(5) Uani d . 1 . . N
  C41 0.3248(3) 0.9238(3) 0.65251(17) 0.0410(7) Uani d . 1 . . C
  H41A 0.3120 1.0228 0.6312 0.049 Uiso calc R 1 . . H
  H41B 0.3913 0.9271 0.7091 0.049 Uiso calc R 1 . . H
  C42 0.1750(3) 0.8674(3) 0.65693(17) 0.0466(8) Uani d . 1 . . C
  H42 0.1207 0.9226 0.6872 0.056 Uiso calc R 1 . . H
  C43 0.1118(3) 0.7498(3) 0.62315(18) 0.0496(8) Uani d . 1 . . C
  H43A 0.1616 0.6910 0.5922 0.060 Uiso calc R 1 . . H
  H43B 0.0159 0.7230 0.6295 0.060 Uiso calc R 1 . . H
  C5 0.3665(3) 0.8650(3) 0.51435(15) 0.0294(6) Uani d . 1 . . C
  C6 0.2612(3) 0.9646(3) 0.47404(18) 0.0409(7) Uani d . 1 . . C
  H6 0.2058 1.0179 0.5046 0.049 Uiso calc R 1 . . H
  C7 0.2363(3) 0.9867(3) 0.38982(19) 0.0466(8) Uani d . 1 . . C
  H7 0.1659 1.0566 0.3632 0.056 Uiso calc R 1 . . H
  C8 0.3135(3) 0.9075(3) 0.34412(17) 0.0422(7) Uani d . 1 . . C
  H8 0.2953 0.9224 0.2863 0.051 Uiso calc R 1 . . H
  C9 0.4169(3) 0.8071(3) 0.38270(15) 0.0339(6) Uani d . 1 . . C
  H9 0.4701 0.7526 0.3515 0.041 Uiso calc R 1 . . H
  C10 0.4432(3) 0.7858(2) 0.46707(14) 0.0266(6) Uani d . 1 . . C
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 0.0300(12) 0.0265(12) 0.0293(12) 0.0023(10) 0.0126(10) -0.0031(9)
  C2 0.0275(13) 0.0313(15) 0.0277(14) -0.0057(12) 0.0123(11) -0.0038(11)
  C21 0.0337(14) 0.0386(15) 0.0256(13) 0.0010(12) 0.0113(11) 0.0020(12)
  C22 0.0261(13) 0.0265(14) 0.0327(15) -0.0018(11) 0.0063(11) 0.0039(12)
  O22 0.0337(10) 0.0358(11) 0.0333(11) 0.0031(8) 0.0128(8) -0.0001(8)
  O23 0.0332(10) 0.0353(10) 0.0401(10) 0.0063(8) 0.0098(8) 0.0046(9)
  C24 0.0344(15) 0.0318(15) 0.0529(18) 0.0048(12) 0.0136(13) -0.0025(13)
  C25 0.065(2) 0.074(3) 0.078(2) 0.040(2) -0.0119(19) -0.017(2)
  C3 0.0298(14) 0.0427(16) 0.0344(15) -0.0038(13) 0.0126(12) -0.0060(13)
  O31 0.0491(12) 0.0759(16) 0.0311(11) 0.0102(11) 0.0178(9) -0.0052(10)
  N4 0.0293(11) 0.0338(13) 0.0366(13) -0.0008(10) 0.0146(9) -0.0108(10)
  C41 0.0358(15) 0.0420(17) 0.0492(17) 0.0002(13) 0.0179(13) -0.0194(14)
  C42 0.0370(16) 0.0531(19) 0.0558(18) -0.0039(15) 0.0230(14) -0.0226(16)
  C43 0.0410(17) 0.0543(19) 0.0605(19) -0.0085(15) 0.0258(15) -0.0165(16)
  C5 0.0273(13) 0.0230(14) 0.0393(15) -0.0041(11) 0.0113(11) -0.0031(12)
  C6 0.0323(15) 0.0279(15) 0.065(2) 0.0007(12) 0.0173(14) -0.0013(14)
  C7 0.0367(16) 0.0333(16) 0.068(2) 0.0027(13) 0.0097(15) 0.0162(15)
  C8 0.0428(16) 0.0385(17) 0.0442(17) -0.0031(14) 0.0088(13) 0.0095(14)
  C9 0.0359(15) 0.0306(15) 0.0366(15) -0.0042(12) 0.0117(12) 0.0028(12)
  C10 0.0259(13) 0.0201(13) 0.0344(14) -0.0037(11) 0.0087(11) -0.0010(11)
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 C2 . 1.359(3) ?
  N1 C10 . 1.390(3) ?
  C2 C21 . 1.351(3) ?
  C2 C3 . 1.494(3) ?
  C21 C22 . 1.438(3) ?
  C22 O22 . 1.233(3) ?
  C22 O23 . 1.342(3) ?
  O23 C24 . 1.449(3) ?
  C24 C25 . 1.491(4) ?
  C3 O31 . 1.230(3) ?
  C3 N4 . 1.366(3) ?
  N4 C5 . 1.410(3) ?
  N4 C41 . 1.468(3) ?
  C41 C42 . 1.498(4) ?
  C42 C43 . 1.306(4) ?
  C5 C6 . 1.392(3) ?
  C5 C10 . 1.400(3) ?
  C6 C7 . 1.385(4) ?
  C7 C8 . 1.384(4) ?
  C8 C9 . 1.378(4) ?
  C9 C10 . 1.385(3) ?