#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008203.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_2008203
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  405
_journal_page_last  407
_publ_section_title
;
5-(4-Pyridyl)-5-phenylhydantoin
;
loop_
_publ_author_name
  'Eknoian, Michael W.'
  'Webb, Thomas R.'
  'Worley, S. Davis'
  'Braswell, Anthony'
  'Hadley, Johnathan'
_chemical_formula_moiety  'C14 H11 N3 O2'
_chemical_formula_sum  'C14 H11 N3 O2'
_chemical_formula_structural  '(C5 H4 N) (C6 H5) C3 H2 N2 O2'
_chemical_formula_weight  253.26
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  7.268(2)
_cell_length_b  12.747(2)
_cell_length_c  13.357(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1237.5(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.357
_diffrn_ambient_temperature  294(2)
_refine_ls_R_factor_obs  0.0306
_refine_ls_wR_factor_obs  0.0760
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  C1 0.1211(3) 0.7445(2) 0.58289(15) 0.0293(4) Uani d . 1 C
  O1 0.1372(2) 0.69997(12) 0.50209(11) 0.0402(4) Uani d . 1 O
  N1 -0.0351(3) 0.79909(15) 0.61259(13) 0.0329(4) Uani d . 1 N
  H1 -0.126(4)  0.808(2)  0.577(2)  0.046(7) Uiso d . 1 H
  C2 -0.0234(3) 0.83373(14) 0.7085(2) 0.0295(5) Uani d . 1 C
  O2 -0.1395(2) 0.87902(13) 0.75600(11) 0.0432(4) Uani d . 1 O
  C3 0.1725(3) 0.80476(15) 0.74519(14) 0.0272(4) Uani d . 1 C
  N2 0.2441(2) 0.75043(14) 0.65715(13) 0.0302(4) Uani d . 1 N
  H2 0.336(4)  0.7057(19) 0.6614(17) 0.042(7) Uiso d . 1 H
  C11 0.1640(3) 0.73055(15) 0.83536(15) 0.0297(4) Uani d . 1 C
  C12 0.0263(3) 0.6558(2) 0.8422(2) 0.0405(5) Uani d . 1 C
  H12A -0.0669(3) 0.6543(2) 0.7946(2) 0.049 Uiso calc R 1 H
  C13 0.0264(4) 0.5837(2) 0.9190(2) 0.0525(7) Uani d . 1 C
  H13A -0.0658(4) 0.5333(2) 0.9222(2) 0.063 Uiso calc R 1 H
  C14 0.1601(5) 0.5857(2) 0.9901(2) 0.0600(8) Uani d . 1 C
  H14A 0.1599(5) 0.5367(2) 1.0417(2) 0.072 Uiso calc R 1 H
  C15 0.2936(5) 0.6595(2) 0.9853(2) 0.0637(8) Uani d . 1 C
  H15A 0.3833(5) 0.6619(2) 1.0349(2) 0.076 Uiso calc R 1 H
  C16 0.2989(4) 0.7318(2) 0.9074(2) 0.0510(7) Uani d . 1 C
  H16A 0.3935(4) 0.7809(2) 0.9040(2) 0.061 Uiso calc R 1 H
  C21 0.2756(3) 0.90657(15) 0.76769(15) 0.0289(4) Uani d . 1 C
  C22 0.2151(3) 0.9732(2) 0.8428(2) 0.0361(5) Uani d . 1 C
  H22A 0.1102(3) 0.9570(2) 0.8795(2) 0.043 Uiso calc R 1 H
  C23 0.3122(3) 1.0639(2) 0.8623(2) 0.0399(5) Uani d . 1 C
  H23A 0.2688(3) 1.1081(2) 0.9125(2) 0.048 Uiso calc R 1 H
  N3 0.4651(3) 1.09201(13) 0.8134(2) 0.0451(5) Uani d . 1 N
  C25 0.5205(4) 1.0271(2) 0.7422(2) 0.0490(6) Uani d . 1 C
  H25A 0.6271(4) 1.0445(2) 0.7074(2) 0.059 Uiso calc R 1 H
  C26 0.4312(3) 0.9349(2) 0.7155(2) 0.0416(5) Uani d . 1 C
  H26A 0.4755(3) 0.8933(2) 0.6636(2) 0.050 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
  C1 0.0280(10) 0.0304(9) 0.0294(10) -0.0033(9) 0.0025(9) 0.0019(9)
  O1 0.0383(8) 0.0515(9) 0.0308(7) -0.0027(8) 0.0037(7) -0.0093(7)
  N1 0.0259(9) 0.0409(9) 0.0319(9) 0.0043(9) -0.0066(8) -0.0014(8)
  C2 0.0277(10) 0.0284(9) 0.0325(10) 0.0007(9) -0.0007(9) 0.0004(9)
  O2 0.0310(8) 0.0546(9) 0.0441(9) 0.0122(8) 0.0016(7) -0.0092(8)
  C3 0.0255(9) 0.0267(9) 0.0294(9) 0.0006(8) 0.0000(8) -0.0025(8)
  N2 0.0258(8) 0.0326(9) 0.0321(9) 0.0046(8) -0.0003(8) -0.0042(7)
  C11 0.0358(11) 0.0248(9) 0.0284(9) 0.0034(9) -0.0027(9) -0.0034(8)
  C12 0.0436(12) 0.0366(11) 0.0412(12) -0.0071(10) 0.0007(11) 0.0003(10)
  C13 0.071(2) 0.0370(11) 0.0494(14) -0.0090(13) 0.0125(14) 0.0038(11)
  C14 0.098(2) 0.0413(13) 0.0404(13) 0.002(2) 0.002(2) 0.0108(11)
  C15 0.087(2) 0.0536(15) 0.0500(14) -0.002(2) -0.031(2) 0.0097(13)
  C16 0.062(2) 0.0378(11) 0.0535(13) -0.0075(12) -0.0243(14) 0.0047(11)
  C21 0.0260(9) 0.0254(9) 0.0351(10) 0.0022(8) -0.0060(9) 0.0025(8)
  C22 0.0363(11) 0.0326(10) 0.0395(11) -0.0031(9) 0.0027(11) -0.0012(9)
  C23 0.0424(13) 0.0294(10) 0.0479(12) 0.0022(10) -0.0066(11) -0.0028(10)
  N3 0.0396(10) 0.0298(9) 0.0661(13) -0.0040(9) -0.0086(10) 0.0008(9)
  C25 0.0365(12) 0.0367(11) 0.074(2) -0.0080(10) 0.0075(13) 0.0030(12)
  C26 0.0359(12) 0.0370(11) 0.0518(13) -0.0018(10) 0.0061(11) -0.0028(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
  C1 O1 . 1.225(2) y
  C1 N2 . 1.337(3) y
  C1 N1 . 1.390(3) y
  N1 C2 . 1.357(3) y
  C2 O2 . 1.203(2) y
  C2 C3 . 1.551(3) y
  C3 N2 . 1.461(3) y
  C3 C21 . 1.528(3) y
  C3 C11 . 1.533(3) y
  C11 C16 . 1.374(3) y
  C11 C12 . 1.385(3) y
  C12 C13 . 1.377(3) y
  C13 C14 . 1.360(4) y
  C14 C15 . 1.353(4) y
  C15 C16 . 1.391(3) y
  C21 C26 . 1.377(3) y
  C21 C22 . 1.386(3) y
  C22 C23 . 1.379(3) y
  C23 N3 . 1.339(3) y
  N3 C25 . 1.324(3) y
  C25 C26 . 1.389(3) y