#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011441.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_2011441
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e463
_journal_page_last  e464
_publ_section_title
;
3-(Ethoxycarbonyldihydroxymethyl)-2-oxo-1,2-dihydroquinoxaline
;
loop_
_publ_author_name
  'Ferfra, S.'
  'Ahabchane, N.'
  'Essassi, E. M.'
  'Pierrot, M.'
_chemical_formula_moiety  'C12 H12 N2 O5'
_chemical_formula_sum  'C12 H12 N2 O5'
_chemical_formula_weight  264.24
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
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  7.6475(4)
_cell_length_b  9.2255(3)
_cell_length_c  17.521(5)
_cell_angle_alpha  90.000(10)
_cell_angle_beta  99.122(2)
_cell_angle_gamma  90.000(10)
_cell_volume  1220.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.44
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
  C2 1.00453(6)  .35888(5)  .08713(3)  .0300(3) Uij 1.00
  C3 1.01578(6)  .24799(5)  .14764(3)  .0237(2) Uij 1.00
  C5  .85783(6)  .08368(5)  .06382(2)  .0251(2) Uij 1.00
  C6  .78198(7)  -.05384(5)  .05070(3)  .0338(3) Uij 1.00
  C7  .69420(7)  -.08958(6)  -.02114(3)  .0387(3) Uij 1.00
  C8  .67994(7)  .00951(6)  -.08142(3)  .0393(3) Uij 1.00
  C9  .75245(7)  .14533(6)  -.07055(3)  .0368(3) Uij 1.00
  C10  .84153(6)  .18236(5)  .00291(3)  .0272(2) Uij 1.00
  C11 1.10392(6)  .29580(5)  .22763(3)  .0277(2) Uij 1.00
  C12 1.27957(7)  .37484(6)  .22710(3)  .0343(3) Uij 1.00
  C13 1.55367(8)  .36486(9)  .18018(4)  .0714(4) Uij 1.00
  C14 1.54884(10)  .46488(10)  .11562(5)  .0931(6) Uij 1.00
  N1  .91836(5)  .31718(4)  .01716(2)  .0324(2) Uij 1.00
  N4  .94871(5)  .12005(4)  .13666(2)  .02470(19) Uij 1.00
  O3 1.37893(5)  .30490(4)  .18381(2)  .0483(2) Uij 1.00
  O4 1.32116(5)  .48118(4)  .26495(2)  .0549(2) Uij 1.00
  O5 1.07103(5)  .48073(4)  .09925(19)  .0447(2) Uij 1.00
  O21  .98053(4)  .38644(4)  .25411(19)  .03907(19) Uij 1.00
  O22 1.15233(5)  .18049(4)  .27846(2)  .0465(2) Uij 1.00
  H1  .91107  .3867  -.0192  .0421 Uiso 1.00
  H6  .7915  -.1227  .0922  .0439 Uiso 1.00
  H7  .6426  -.1842  -.0297  .0503 Uiso 1.00
  H8  .6174  -.0160  -.1315  .0511 Uiso 1.00
  H9  .7436  .2123  -.1129  .0478 Uiso 1.00
  H13A 1.5980  .4127  .2280  .0928 Uiso 1.00
  H13B 1.6328  .2880  .1716  .0928 Uiso 1.00
  H14A 1.6640  .5042  .1131  .1210 Uiso 1.00
  H14B 1.4697  .5418  .1243  .1210 Uiso 1.00
  H14C 1.5045  .4171  .0678  .1210 Uiso 1.00
  H21 1.0424  .4515  .2914  .0508 Uiso 1.00
  H22 1.0720  .1271  .2779  .0604 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
  C2  .0382(3)  .0262(3)  .0237(3) -.0002(2) -.0021(2)  .0012(2)
  C3  .0241(3)  .0244(3)  .0218(2)  .0008(2)  .00173(19) -.00107(19)
  C5  .0247(3)  .0276(3)  .0222(2)  .0005(2)  .0032(2) -.0037(2)
  C6  .0392(3)  .0296(3)  .0315(3) -.0068(2)  .0044(2) -.0031(2)
  C7  .0407(3)  .0341(3)  .0395(3) -.0093(2)  .0022(3) -.0105(2)
  C8  .0372(3)  .0464(4)  .0314(3) -.0004(3) -.0061(2) -.0127(3)
  C9  .0439(3)  .0400(3)  .0241(3)  .0022(3) -.0041(2) -.0014(2)
  C10  .0295(3)  .0266(3)  .0243(2)  .0005(2)  .0006(2) -.0031(2)
  C11  .0324(3)  .0267(3)  .0225(2) -.0003(2) -.0008(2)  .0005(2)
  C12  .0346(3)  .0394(3)  .0271(3) -.0026(2) -.0013(2) -.0040(2)
  C13  .0293(3)  .1091(6)  .0755(5) -.0100(4)  .0149(3) -.0256(4)
  C14  .0672(5)  .1170(7)  .0950(6) -.0453(5)  .0250(4) -.0216(5)
  N1  .0457(3)  .0259(2)  .0231(2) -.0037(2) -.00479(18)  .00395(17)
  N4  .0278(2)  .0247(2)  .0208(2) -.00033(18)  .00293(16) -.00069(16)
  O3  .0311(2)  .0609(3)  .0522(2) -.00206(19)  .00840(18) -.0180(2)
  O4  .0528(3)  .0594(3)  .0515(2) -.0235(2)  .01059(19) -.0269(2)
  O5  .0686(3)  .0274(2)  .0337(2) -.01520(19) -.01124(18)  .00527(16)
  O21  .0370(2)  .0440(2)  .03522(19) -.00191(17)  .00545(16) -.01747(17)
  O22  .0644(3)  .0373(3)  .0332(2) -.00895(19) -.0126(2)  .01006(18)
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
  O3 C12 . . 1.3236(6) ?
  C3 C11 . . 1.5211(6) ?
  C3 C2 . . 1.4660(6) ?
  C6 C5 . . 1.3988(6) ?
  C6 C7 . . 1.3696(7) ?
  C7 C8 . . 1.3880(7) ?
  C9 C10 . . 1.3998(6) ?
  C9 C8 . . 1.3713(7) ?
  C10 C5 . . 1.3933(6) ?
  C12 C11 . . 1.5299(7) ?
  C13 C14 . . 1.4557(10) ?
  N1 C10 . . 1.3814(6) ?
  N1 C2 . . 1.3524(6) ?
  N4 C3 . . 1.2892(5) ?
  N4 C5 . . 1.3940(5) ?
  O3 C13 . . 1.4570(7) ?
  O4 C12 . . 1.1986(6) ?
  O5 C2 . . 1.2383(5) ?
  O21 C11 . . 1.3943(5) ?
  O22 C11 . . 1.3991(6) ?