#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013082.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_2013082
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o715
_journal_page_last  o717
_publ_section_title
;
5-[Acetamido(phenyl)methyl]-5-methylimidazolidine-2,4-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
  'SethuSankar, K.'
  'Thennarasu, S.'
  'Velmurugan, D.'
  'Moon  Jib-Kim'
_chemical_name_common  'imidazolidinedione'
_chemical_formula_moiety  'C13 H15 N3 O3'
_chemical_formula_sum  'C13 H15 N3 O3'
_chemical_formula_iupac  'C13 H15 N3 O3'
_chemical_formula_weight  261.28
_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  12.9955(9)
_cell_length_b  7.7137(5)
_cell_length_c  13.4699(11)
_cell_angle_alpha  90.00
_cell_angle_beta  107.860(6)
_cell_angle_gamma  90.00
_cell_volume  1285.2(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.350
_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
  O1 1.04430(12) 0.3779(2) 0.79616(12) 0.0561(5) Uani d . 1 . . O
  O2 0.85321(11) 0.4758(2) 0.45614(11) 0.0441(4) Uani d . 1 . . O
  O3 0.75823(12) 0.1172(2) 0.36131(11) 0.0480(4) Uani d . 1 . . O
  N1 0.86346(12) 0.3474(2) 0.70621(12) 0.0367(4) Uani d . 1 . . N
  H1 0.8414 0.3049 0.7552 0.044 Uiso calc R 1 . . H
  N2 0.97246(13) 0.4335(2) 0.61975(12) 0.0372(4) Uani d . 1 . . N
  H2 1.0316 0.4581 0.6069 0.045 Uiso calc R 1 . . H
  N3 0.80236(12) 0.0909(2) 0.53584(12) 0.0320(4) Uani d . 1 . . N
  H3 0.8436 0.0409 0.5907 0.038 Uiso calc R 1 . . H
  C1 0.87739(19) -0.1112(3) 0.43974(18) 0.0495(6) Uani d . 1 . . C
  H1A 0.8327 -0.2056 0.4047 0.074 Uiso calc R 1 . . H
  H1B 0.9160 -0.1450 0.5099 0.074 Uiso calc R 1 . . H
  H1C 0.9280 -0.0818 0.4033 0.074 Uiso calc R 1 . . H
  C2 0.80805(15) 0.0423(3) 0.44178(15) 0.0330(5) Uani d . 1 . . C
  C3 0.72817(14) 0.2258(3) 0.54758(14) 0.0298(4) Uani d . 1 . . C
  H3A 0.6853 0.2620 0.4773 0.036 Uiso calc R 1 . . H
  C4 0.87405(15) 0.4374(2) 0.54761(15) 0.0321(5) Uani d . 1 . . C
  C5 0.79235(15) 0.3862(2) 0.60240(15) 0.0325(5) Uani d . 1 . . C
  C6 0.71801(19) 0.5389(3) 0.6028(2) 0.0512(6) Uani d . 1 . . C
  H6A 0.6729 0.5111 0.6453 0.077 Uiso calc R 1 . . H
  H6B 0.6735 0.5623 0.5328 0.077 Uiso calc R 1 . . H
  H6C 0.7608 0.6393 0.6306 0.077 Uiso calc R 1 . . H
  C7 0.96697(17) 0.3848(3) 0.71754(16) 0.0376(5) Uani d . 1 . . C
  C8 0.65007(15) 0.1581(3) 0.60153(14) 0.0326(5) Uani d . 1 . . C
  C9 0.68414(17) 0.0538(3) 0.68916(16) 0.0479(6) Uani d . 1 . . C
  H9 0.7569 0.0253 0.7165 0.058 Uiso calc R 1 . . H
  C10 0.6115(2) -0.0081(4) 0.7362(2) 0.0622(7) Uani d . 1 . . C
  H10 0.6357 -0.0766 0.7956 0.075 Uiso calc R 1 . . H
  C11 0.5035(2) 0.0306(4) 0.6961(2) 0.0613(7) Uani d . 1 . . C
  H11 0.4543 -0.0140 0.7270 0.074 Uiso calc R 1 . . H
  C12 0.46903(18) 0.1346(3) 0.6106(2) 0.0540(7) Uani d . 1 . . C
  H12 0.3961 0.1629 0.5840 0.065 Uiso calc R 1 . . H
  C13 0.54146(16) 0.1984(3) 0.56316(17) 0.0423(5) Uani d . 1 . . C
  H13 0.5169 0.2693 0.5048 0.051 Uiso calc R 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
  O1 0.0450(9) 0.0784(13) 0.0387(9) -0.0193(8) 0.0035(7) -0.0039(8)
  O2 0.0435(8) 0.0520(10) 0.0388(8) -0.0079(7) 0.0154(7) 0.0112(7)
  O3 0.0518(9) 0.0632(11) 0.0332(8) 0.0126(8) 0.0194(7) 0.0032(7)
  N1 0.0370(9) 0.0471(10) 0.0298(9) -0.0100(8) 0.0159(7) -0.0027(8)
  N2 0.0308(9) 0.0468(11) 0.0380(9) -0.0081(8) 0.0166(7) -0.0014(8)
  N3 0.0300(8) 0.0357(9) 0.0305(8) 0.0022(7) 0.0095(7) 0.0020(7)
  C1 0.0566(14) 0.0445(14) 0.0509(13) 0.0071(11) 0.0219(11) -0.0058(11)
  C2 0.0337(10) 0.0349(11) 0.0338(11) -0.0056(9) 0.0153(8) -0.0016(9)
  C3 0.0284(9) 0.0342(10) 0.0280(10) 0.0017(8) 0.0103(8) 0.0024(8)
  C4 0.0349(10) 0.0265(10) 0.0370(11) -0.0036(8) 0.0141(8) -0.0009(8)
  C5 0.0320(10) 0.0346(11) 0.0349(10) -0.0002(8) 0.0160(8) 0.0005(9)
  C6 0.0511(13) 0.0385(13) 0.0718(16) 0.0029(11) 0.0306(12) -0.0034(12)
  C7 0.0398(11) 0.0406(12) 0.0341(10) -0.0087(9) 0.0137(9) -0.0068(9)
  C8 0.0314(10) 0.0357(11) 0.0326(10) -0.0064(8) 0.0128(8) -0.0047(9)
  C9 0.0383(12) 0.0642(16) 0.0425(12) -0.0084(11) 0.0142(10) 0.0093(11)
  C10 0.0579(16) 0.0802(19) 0.0540(15) -0.0151(13) 0.0254(12) 0.0168(14)
  C11 0.0561(15) 0.0727(18) 0.0688(17) -0.0220(14) 0.0396(13) -0.0069(15)
  C12 0.0370(12) 0.0558(15) 0.0766(18) -0.0044(11) 0.0283(12) -0.0104(14)
  C13 0.0339(11) 0.0432(13) 0.0525(13) -0.0011(9) 0.0174(10) -0.0042(10)
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
  O1 C7 . 1.217(2) y
  O2 C4 . 1.214(2) y
  O3 C2 . 1.224(2) y
  N1 C7 . 1.338(3) y
  N1 C5 . 1.451(2) y
  N1 H1 . 0.8600 ?
  N2 C4 . 1.348(2) y
  N2 C7 . 1.392(3) y
  N2 H2 . 0.8600 ?
  N3 C2 . 1.345(2) y
  N3 C3 . 1.460(2) y
  N3 H3 . 0.8600 ?
  C1 C2 . 1.494(3) ?
  C1 H1A . 0.9600 ?
  C1 H1B . 0.9600 ?
  C1 H1C . 0.9600 ?
  C3 C8 . 1.511(2) ?
  C3 C5 . 1.547(3) ?
  C3 H3A . 0.9800 ?
  C4 C5 . 1.519(3) y
  C5 C6 . 1.524(3) ?
  C6 H6A . 0.9600 ?
  C6 H6B . 0.9600 ?
  C6 H6C . 0.9600 ?
  C8 C13 . 1.382(3) ?
  C8 C9 . 1.384(3) ?
  C9 C10 . 1.373(3) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.373(4) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.362(4) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.380(3) ?
  C12 H12 . 0.9300 ?
  C13 H13 . 0.9300 ?