#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008340.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_2008340
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  594
_journal_page_last  596
_publ_section_title
;
N-Propylimidazolidinetrione
and N'-methyl-N-phenylethylimidazolidinetrione
;
loop_
_publ_author_name
  'Yoshihara, Ryouko'
  'Hosomi, Hiroyuki'
  'Aoyama, Hiromu'
  'Ohba, Shigeru'
_chemical_name_common  'N-phenylethyl-N-methylimidazolidinetrione'
_chemical_formula_moiety  'C12 H12 N2 O3'
_chemical_formula_sum  'C12 H12 N2 O3'
_chemical_formula_weight  232.24
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,1/2-z
  -x,-y,-z
  x,-y,1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  49.87(2)
_cell_length_b  5.406(3)
_cell_length_c  8.471(3)
_cell_angle_alpha  90
_cell_angle_beta  88.66(3)
_cell_angle_gamma  90
_cell_volume  2282.9(17)
_cell_formula_units_Z  8
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.351
_diffrn_ambient_temperature  296
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
_atom_site_type_symbol
  O1 0.66738(4) -0.1039(4) 0.2391(2) 0.0534(6) Uani 1.00 O
  O2 0.71924(5) 0.5094(5) 0.0300(3) 0.0717(8) Uani 1.00 O
  O3 0.66249(5) 0.5888(5) -0.0647(3) 0.0642(7) Uani 1.00 O
  N4 0.69967(4) 0.1727(5) 0.1515(3) 0.0438(6) Uani 1.00 N
  N5 0.65717(4) 0.2312(5) 0.0826(2) 0.0420(6) Uani 1.00 N
  C6 0.67390(6) 0.0760(6) 0.1679(3) 0.0401(7) Uani 1.00 C
  C7 0.70024(6) 0.3826(6) 0.0642(3) 0.0476(7) Uani 1.00 C
  C8 0.67105(6) 0.4238(6) 0.0154(3) 0.0448(7) Uani 1.00 C
  C9 0.62872(6) 0.1831(6) 0.0614(3) 0.0490(8) Uani 1.00 C
  C10 0.61113(6) 0.3117(7) 0.1834(4) 0.0578(9) Uani 1.00 C
  C11 0.58180(6) 0.2813(6) 0.1480(3) 0.0492(8) Uani 1.00 C
  C12 0.56669(7) 0.0904(7) 0.2109(4) 0.0617(10) Uani 1.00 C
  C13 0.53995(8) 0.0642(8) 0.1743(5) 0.0730(10)
  Uani 1.00 C
  C14 0.52784(7) 0.2299(8) 0.0751(5) 0.0710(10)
  Uani 1.00 C
  C15 0.54275(8) 0.4179(8) 0.0110(5) 0.0720(10)
  Uani 1.00 C
  C16 0.56938(7) 0.4440(7) 0.0474(4) 0.0610(10)
  Uani 1.00 C
  C17 0.72268(6) 0.0630(7) 0.2289(4) 0.0610(10)
  Uani 1.00 C
  H9A 0.6255 0.0078 0.0675 0.0598 Uiso 1.00 H
  H9B 0.6239 0.2399 -0.0427 0.0598 Uiso 1.00 H
  H10A 0.6144 0.2445 0.2857 0.0689 Uiso 1.00 H
  H10B 0.6153 0.4864 0.1837 0.0689 Uiso 1.00 H
  H12 0.5749 -0.0308 0.2804 0.0741 Uiso 1.00 H
  H13 0.5293 -0.0700 0.2191 0.0885 Uiso 1.00 H
  H14 0.5089 0.2129 0.0550 0.0828 Uiso 1.00 H
  H15 0.5346 0.5364 -0.0623 0.0850 Uiso 1.00 H
  H16 0.5797 0.5808 0.0035 0.0741 Uiso 1.00 H
  H17A 0.7196 0.0616 0.3410 0.0721 Uiso 1.00 H
  H17B 0.7249 -0.1075 0.1931 0.0721 Uiso 1.00 H
  H17C 0.7385 0.1530 0.2027 0.0721 Uiso 1.00 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
  O1 0.0630(10)
  0.0490(10)
  0.0480(10)
  -0.0070(10)
  0.0085(10) 0.0100(10)
  O2 0.0620(10)
  0.067(2) 0.085(2) -0.0230(10)
  0.0190(10)
  0.0040(10)
  O3 0.091(2) 0.0520(10)
  0.0500(10)
  0.0060(10)
  -0.0110(10)
  0.0080(10)
  N4 0.0390(10)
  0.0470(10)
  0.0450(10)
  -0.0020(10)
  0.0045(9) 0.0000(10)
  N5 0.0400(10)
  0.0530(10)
  0.0330(10)
  -0.0019(10) 0.0007(9) 0.0000(10)
  C6 0.0430(10)
  0.048(2) 0.0280(10)
  -0.0020(10)
  0.0050(10)
  -0.0040(10)
  C7 0.0560(10)
  0.044(2) 0.0420(10)
  -0.0050(10)
  0.0120(10)
  -0.0040(10)
  C8 0.058(2) 0.045(2) 0.0320(10)
  -0.0010(10)
  0.0000(10)
  -0.0040(10)
  C9 0.0420(10)
  0.061(2) 0.045(2) -0.0030(10)
  -0.0070(10)
  -0.0080(10)
  C10 0.0490(10)
  0.078(3) 0.046(2) 0.001(2) -0.0020(10)
  -0.012(2)
  C11 0.0470(10)
  0.061(2) 0.0390(10)
  0.0040(10)
  0.0020(10)
  -0.0130(10)
  C12 0.063(2) 0.066(2) 0.056(2) 0.000(2) -0.002(2) 0.006(2)
  C13 0.061(2) 0.079(3) 0.078(2) -0.016(2) 0.007(2) -0.003(2)
  C14 0.048(2) 0.089(3) 0.077(2) -0.002(2) -0.003(2) -0.014(2)
  C15 0.058(2) 0.080(3) 0.078(2) 0.013(2) -0.012(2) 0.004(2)
  C16 0.056(2) 0.068(2) 0.060(2) -0.001(2) -0.0010(10)
  0.008(2)
  C17 0.046(2) 0.069(2) 0.069(2) 0.007(2) -0.0060(10)
  -0.005(2)
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
  O1 C6 1_555 1_555 1.186(4) yes
  O2 C7 1_555 1_555 1.200(4) yes
  O3 C8 1_555 1_555 1.204(4) yes
  N4 C6 1_555 1_555 1.391(4) yes
  N4 C7 1_555 1_555 1.354(4) yes
  N4 C17 1_555 1_555 1.461(4) yes
  N5 C6 1_555 1_555 1.397(4) yes
  N5 C8 1_555 1_555 1.367(4) yes
  N5 C9 1_555 1_555 1.457(4) yes
  C7 C8 1_555 1_555 1.539(5) yes
  C9 C10 1_555 1_555 1.510(4) yes
  C9 H9A 1_555 1_555 0.962 no
  C9 H9B 1_555 1_555 0.970 no
  C10 C11 1_555 1_555 1.509(4) yes
  C10 H10A 1_555 1_555 0.957 no
  C10 H10B 1_555 1_555 0.967 no
  C11 C12 1_555 1_555 1.378(5) no
  C11 C16 1_555 1_555 1.381(5) no
  C12 C13 1_555 1_555 1.383(5) no
  C12 H12 1_555 1_555 0.977 no
  C13 C14 1_555 1_555 1.377(6) no
  C13 H13 1_555 1_555 0.971 no
  C14 C15 1_555 1_555 1.365(6) no
  C14 H14 1_555 1_555 0.969 no
  C15 C16 1_555 1_555 1.378(5) no
  C15 H15 1_555 1_555 0.987 no
  C16 H16 1_555 1_555 0.971 no
  C17 H17A 1_555 1_555 0.958 no
  C17 H17B 1_555 1_555 0.975 no
  C17 H17C 1_555 1_555 0.951 no