#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011432.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_2011432
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1258
_journal_page_last  1259
_publ_section_title
;
2-(2-Oxoimidazolidinyl)ethyl 2-methylprop-2-enoate
;
loop_
_publ_author_name
  'Spirlet, Marie-Rose'
  'Desreux, Jean F.'
  'Riondel, Alain'
  'Herbst, Gilles'
  'Goudiakas, Jean'
_chemical_formula_moiety  'C9 H14 N2 O3'
_chemical_formula_sum  'C9 H14 N2 O3'
_chemical_formula_iupac  'C9 H14 N2 O3'
_chemical_formula_weight  198.22
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  12.6304(8)
_cell_length_b  11.3329(10)
_cell_length_c  7.0306(6)
_cell_angle_alpha  90.00
_cell_angle_beta  97.197(6)
_cell_angle_gamma  90.00
_cell_volume  998.42(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.319
_diffrn_ambient_temperature  293(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  .37741(10)  .01561(10)  .31547(18)  .0479(4) Uani d . 1 . . N
  C2  .40906(11)  -.09828(12)  .3120(2)  .0425(4) Uani d . 1 . . C
  O2  .45777(9)  -.14318(9)  .18905(16)  .0588(3) Uani d . 1 . . O
  N3  .37725(12)  -.15247(13)  .4640(2)  .0635(4) Uani d . 1 . . N
  H3  .4044(14)  -.2177(18)  .505(3)  .069(6) Uiso d . 1 . . H
  C4  .33111(16)  -.07326(15)  .5895(3)  .0585(5) Uani d . 1 . . C
  H4  .2625(16)  -.0998(16)  .620(2)  .070(5) Uiso d . 1 . . H
  H4'  .3752(16)  -.0636(19)  .714(3)  .095(7) Uiso d . 1 . . H
  C5  .32236(15)  .04172(14)  .4776(2)  .0537(4) Uani d . 1 . . C
  H5  .2518(17)  .0634(17)  .440(3)  .077(6) Uiso d . 1 . . H
  H5'  .3614(14)  .1111(17)  .559(2)  .072(5) Uiso d . 1 . . H
  C6  .38685(13)  .09691(14)  .1601(2)  .0514(4) Uani d . 1 . . C
  H6  .4253(13)  .1710(16)  .216(3)  .070(5) Uiso d . 1 . . H
  H6'  .4270(12)  .0529(14)  .070(2)  .053(4) Uiso d . 1 . . H
  C7  .28199(14)  .13312(14)  .0510(3)  .0560(4) Uani d . 1 . . C
  H7  .2940(14)  .1761(17)  -.068(3)  .075(5) Uiso d . 1 . . H
  H7'  .2357(14)  .1804(16)  .123(2)  .063(5) Uiso d . 1 . . H
  O8  .22224(8)  .02686(9)  -.00198(16)  .0550(3) Uani d . 1 . . O
  O9  .11230(10)  .12760(11)  -.21436(19)  .0756(4) Uani d . 1 . . O
  C9  .13597(12)  .03736(13)  -.1317(2)  .0485(4) Uani d . 1 . . C
  C10  .07659(12)  -.07629(14)  -.1588(2)  .0500(4) Uani d . 1 . . C
  C11  -.01372(16)  -.07624(19)  -.2786(3)  .0686(5) Uani d . 1 . . C
  H11  -.0539(16)  -.1449(19)  -.303(3)  .086(6) Uiso d . 1 . . H
  H11'  -.0353(16)  -.001(2)  -.343(3)  .090(7) Uiso d . 1 . . H
  C12  .11847(19)  -.18016(17)  -.0493(3)  .0681(5) Uani d . 1 . . C
  H12  .0709(14)  -.2483(19)  -.076(3)  .078(6) Uiso d . 1 . . H
  H12'  .1158(19)  -.164(2)  .100(4)  .131(9) Uiso d . 1 . . H
  H12''  .1830(17)  -.197(2)  -.070(3)  .088(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
  N1  .0581(7)  .0345(6)  .0532(8)  .0054(5)  .0146(6)  .0019(5)
  C2  .0412(7)  .0326(7)  .0539(9)  -.0034(6)  .0060(7)  -.0030(6)
  O2  .0674(7)  .0437(6)  .0695(7)  .0026(5)  .0242(6)  -.0103(5)
  N3  .0768(10)  .0436(8)  .0755(10)  .0131(7)  .0305(8)  .0138(7)
  C4  .0608(10)  .0580(10)  .0595(11)  .0008(8)  .0184(9)  .0019(8)
  C5  .0525(9)  .0515(9)  .0586(10)  .0079(8)  .0125(8)  -.0030(8)
  C6  .0570(9)  .0401(8)  .0579(10)  -.0031(7)  .0102(8)  .0039(7)
  C7  .0678(10)  .0335(8)  .0647(10)  -.0047(7)  .0008(9)  .0051(7)
  O8  .0616(7)  .0346(6)  .0659(7)  -.0044(5)  -.0035(6)  .0042(5)
  O9  .0836(9)  .0538(8)  .0835(9)  .0025(6)  -.0122(7)  .0197(7)
  C9  .0541(9)  .0453(9)  .0472(9)  .0036(7)  .0108(7)  .0007(7)
  C10  .0520(9)  .0495(9)  .0512(9)  -.0012(7)  .0171(8)  -.0059(7)
  C11  .0620(12)  .0690(13)  .0750(13)  -.0032(10)  .0094(10)  -.0086(10)
  C12  .0752(13)  .0455(10)  .0841(15)  -.0091(9)  .0122(11)  .0050(9)
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 . 1.3523(18) yes
  N1 C5 . 1.438(2) yes
  N1 C6 . 1.4451(19) yes
  C2 O2 . 1.2318(16) yes
  C2 N3 . 1.3374(19) yes
  O2 N3 4 2.9151(18) yes
  N3 C4 . 1.433(2) yes
  N3 H3 .  .85(2) yes
  C4 C5 . 1.519(2) yes
  C4 H4 .  .968(19) ?
  C4 H4' .  .98(2) ?
  C5 H5 .  .93(2) ?
  C5 H5' . 1.058(19) ?
  C6 C7 . 1.502(2) yes
  C6 H6 . 1.024(18) ?
  C6 H6' .  .994(16) ?
  C7 O8 . 1.4450(19) yes
  C7 H7 .  .998(19) ?
  C7 H7' .  .981(18) ?
  O8 C9 . 1.3357(18) yes
  O9 C9 . 1.1956(18) yes
  C9 C10 . 1.491(2) yes
  C10 C11 . 1.330(3) yes
  C10 C12 . 1.468(3) yes
  C11 H11 .  .93(2) ?
  C11 H11' .  .99(2) ?
  C12 H12 .  .98(2) ?
  C12 H12' . 1.07(3) ?
  C12 H12'' .  .87(2) ?