#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200119.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_2200119
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o176
_journal_page_last  o177
_publ_section_title
;
1,4-Diallylquinoxaline-2,3(1H,4H)-dione
;
_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
  'Mustaphi, N. E.'
  'Ferfra, S.'
  'Essassi, E. M.'
  'Pierrot, M.'
_chemical_formula_moiety  'C14 H14 N2 O2'
_chemical_formula_sum  'C14 H14 N2 O2'
_chemical_formula_weight  242.28
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  '+X,+Y,+Z'
  '-X,-Y,-Z'
  '-X,+Y+ 1/2,-Z+ 1/2'
  '+X,-Y+ 1/2,+Z+ 1/2'
_cell_length_a  9.3000(5)
_cell_length_b  15.2215(5)
_cell_length_c  9.7195(5)
_cell_angle_alpha  90.0
_cell_angle_beta  117.883(2)
_cell_angle_gamma  90.0
_cell_volume  1216.20(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.323
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_occupancy
  O14  .85696(5)  -.04852(2)  .32547(5)  .0824(2) Uij 1.00
  O15 1.07376(5)  .02847(2)  .25103(5)  .0850(2) Uij 1.00
  N1  .76808(4)  .08507(2)  .35808(4)  .04602(19) Uij 1.00
  N4  .98845(4)  .16385(2)  .27648(4)  .04288(18) Uij 1.00
  C2  .86428(6)  .03162(3)  .32342(6)  .0529(2) Uij 1.00
  C3  .98396(5)  .07448(3)  .28060(5)  .0524(2) Uij 1.00
  C5  .88959(4)  .21695(3)  .31653(4)  .0359(2) Uij 1.00
  C6  .90080(5)  .30850(3)  .31747(5)  .0438(2) Uij 1.00
  C7  .80387(5)  .35919(3)  .35761(5)  .0497(2) Uij 1.00
  C8  .69490(5)  .31999(3)  .39716(6)  .0514(2) Uij 1.00
  C9  .68261(5)  .23001(3)  .39763(5)  .0459(2) Uij 1.00
  C10  .77982(4)  .17733(3)  .35785(5)  .0372(2) Uij 1.00
  C11  .65263(6)  .04392(3)  .40239(6)  .0624(3) Uij 1.00
  C12  .48081(6)  .04530(3)  .27624(7)  .0668(3) Uij 1.00
  C13  .42997(6)  .06273(4)  .13123(7)  .0715(3) Uij 1.00
  C16 1.10207(5)  .20509(3)  .22986(5)  .0543(3) Uij 1.00
  C17 1.25717(5)  .23463(4)  .36380(6)  .0620(3) Uij 1.00
  C18 1.31233(6)  .21249(3)  .50775(6)  .0621(3) Uij 1.00
  H6  .97694  .33594  .29022  .05937 Uiso 1.00
  H7  .81264  .42204  .35828  .06433 Uiso 1.00
  H8  .62649  .35561  .42395  .06700 Uiso 1.00
  H9  .60694  .20318  .42618  .06244 Uiso 1.00
  H12  .39397  .03243  .30029  .08121 Uiso 1.00
  H17 1.32656  .27431  .34538  .07745 Uiso 1.00
  H11A  .66065  .07496  .49169  .07699 Uiso 1.00
  H11B  .68690  -.01580  .43054  .07699 Uiso 1.00
  H13A  .30453  .06287  .04686  .08460 Uiso 1.00
  H13B  .50738  .08273  .08585  .08460 Uiso 1.00
  H16A 1.04617  .25431  .16512  .07106 Uiso 1.00
  H16B 1.12485  .16255  .16970  .07106 Uiso 1.00
  H18A 1.41401  .23478  .58701  .07572 Uiso 1.00
  H18B 1.24931  .17290  .53498  .07572 Uiso 1.00
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
  O14  .0844(3)  .0340(2)  .1007(3)  .00440(17)  .0398(2) -.00202(19)
  O15  .0732(2)  .0648(2)  .0980(3)  .02095(19)  .0480(2) -.0114(2)
  N1  .0412(2)  .0330(2)  .0504(2) -.00009(15)  .02017(18)  .00457(17)
  N4  .03480(19)  .0449(2)  .0391(2)  .00347(15)  .01812(16) -.00089(17)
  C2  .0495(3)  .0359(3)  .0544(3)  .0048(2)  .0169(2) -.0004(2)
  C3  .0438(3)  .0483(3)  .0485(3)  .0111(2)  .0156(2) -.0053(2)
  C5  .02982(19)  .0360(2)  .0321(2)  .00357(17)  .01241(17)  .00178(18)
  C6  .0378(2)  .0385(2)  .0428(2) -.00016(18)  .0175(2)  .00514(19)
  C7  .0460(2)  .0328(2)  .0543(3)  .00359(19)  .0202(2)  .0036(2)
  C8  .0432(2)  .0422(3)  .0557(3)  .0066(2)  .0240(2) -.0028(2)
  C9  .0361(2)  .0436(3)  .0480(3) -.00037(19)  .0225(2)  .0006(2)
  C10  .0329(2)  .0313(2)  .0357(2)  .00095(16)  .01253(18)  .00276(18)
  C11  .0643(3)  .0409(3)  .0661(3) -.0065(2)  .0344(3)  .0107(2)
  C12  .0567(3)  .0499(3)  .0783(4) -.0185(2)  .0375(3) -.0059(3)
  C13  .0572(3)  .0640(4)  .0724(4) -.0123(3)  .0257(3) -.0011(3)
  C16  .0399(2)  .0699(3)  .0438(3)  .0043(2)  .0236(2)  .0030(2)
  C17  .0385(3)  .0781(4)  .0566(3) -.0035(2)  .0233(2)  .0047(3)
  C18  .0496(3)  .0644(3)  .0526(3) -.0010(2)  .0149(2) -.0017(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O14 C2 . . 1.2225(5) ?
  O15 C3 . . 1.2228(5) ?
  N1 C2 . . 1.3630(6) ?
  N1 C10 . . 1.4088(5) ?
  N1 C11 . . 1.4706(5) ?
  N4 C3 . . 1.3621(6) ?
  N4 C5 . . 1.4089(5) ?
  N4 C16 . . 1.4710(5) ?
  C2 C3 . . 1.5069(7) ?
  C5 C6 . . 1.3972(5) ?
  C5 C10 . . 1.3967(5) ?
  C6 C7 . . 1.3744(6) ?
  C7 C8 . . 1.3767(6) ?
  C8 C9 . . 1.3746(6) ?
  C9 C10 . . 1.3916(5) ?
  C11 C12 . . 1.4915(7) ?
  C12 C13 . . 1.2873(7) ?
  C16 C17 . . 1.4903(6) ?
  C17 C18 . . 1.2895(7) ?