#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202222.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_2202222
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o883
_journal_page_last  o885
_publ_section_title
;
N-Hydroxy-2-oxo-2,N'-diphenylacetamidine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'B\"uy\"ukg\"ung\"or, Orhan'
  'H\"okelek*, Tuncer'
  'Ta\,s, Murat'
  'Bat\?i, H\"umeyra'
_chemical_formula_moiety  'C14 H12 N2 O2'
_chemical_formula_sum  'C14 H12 N2 O2'
_chemical_formula_iupac  'C14 H12 N2 O2'
_chemical_formula_weight  240.26
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  10.0106(9)
_cell_length_b  10.2280(6)
_cell_length_c  12.1627(7)
_cell_angle_alpha  90.00
_cell_angle_beta  95.763(6)
_cell_angle_gamma  90.00
_cell_volume  1239.03(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.288
_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
  O2 0.08246(7) 0.03456(9) 0.39551(7) 0.0601(2) Uani d . 1 . . O
  O1 -0.28128(7) 0.22626(8) 0.24449(6) 0.0588(2) Uani d . 1 . . O
  N2 -0.05908(8) 0.04650(9) 0.38944(7) 0.0485(2) Uani d . 1 . . N
  H141 -0.2382(14) -0.1326(13) 0.3454(11) 0.074(4) Uiso d . 1 . . H
  H61 -0.2295(14) -0.0217(14) 0.0926(13) 0.079(4) Uiso d . 1 . . H
  H111 -0.6741(17) 0.0310(15) 0.3595(12) 0.093(5) Uiso d . 1 . . H
  H21 0.0439(15) 0.2600(13) 0.0610(11) 0.075(4) Uiso d . 1 . . H
  H131 -0.4004(17) -0.2629(19) 0.4131(14) 0.104(5) Uiso d . 1 . . H
  H51 -0.3160(16) 0.0040(15) -0.0883(13) 0.088(5) Uiso d . 1 . . H
  H101 -0.5068(16) 0.1648(16) 0.2997(13) 0.092(5) Uiso d . 1 . . H
  H121 -0.6202(16) -0.1854(16) 0.4198(13) 0.095(5) Uiso d . 1 . . H
  H31 -0.0308(17) 0.2798(16) -0.1280(14) 0.099(5) Uiso d . 1 . . H
  H41 -0.2172(16) 0.1578(16) -0.2007(15) 0.099(5) Uiso d . 1 . . H
  H1 0.0526(14) 0.1113(12) 0.2210(10) 0.063(3) Uiso d . 1 . . H
  H2 0.1033(14) 0.0063(15) 0.4702(13) 0.088(5) Uiso d . 1 . . H
  C8 -0.25389(9) 0.11823(10) 0.28165(8) 0.0437(2) Uani d . 1 . . C
  C7 -0.10764(9) 0.07955(9) 0.29114(8) 0.0422(2) Uani d . 1 . . C
  N1 -0.03461(9) 0.10130(9) 0.20572(7) 0.0504(2) Uani d . 1 . . N
  C9 -0.35594(9) 0.02925(10) 0.31971(8) 0.0454(2) Uani d . 1 . . C
  C1 -0.08763(10) 0.11680(11) 0.09424(8) 0.0487(2) Uani d . 1 . . C
  C14 -0.32688(13) -0.09844(12) 0.35132(11) 0.0607(3) Uani d . 1 . . C
  C10 -0.48633(11) 0.07446(14) 0.32117(10) 0.0597(3) Uani d . 1 . . C
  C11 -0.58403(13) -0.00463(16) 0.35623(11) 0.0717(4) Uani d . 1 . . C
  C2 -0.02954(13) 0.20653(13) 0.02900(9) 0.0608(3) Uani d . 1 . . C
  C3 -0.07830(15) 0.22127(15) -0.08039(11) 0.0752(4) Uani d . 1 . . C
  C12 -0.55340(15) -0.12870(16) 0.39080(12) 0.0767(4) Uani d . 1 . . C
  C5 -0.24206(15) 0.05794(16) -0.06027(11) 0.0754(4) Uani d . 1 . . C
  C6 -0.19269(12) 0.04083(13) 0.04916(10) 0.0611(3) Uani d . 1 . . C
  C4 -0.18491(16) 0.14771(16) -0.12421(11) 0.0780(4) Uani d . 1 . . C
  C13 -0.42587(16) -0.17721(15) 0.38677(13) 0.0782(4) Uani d . 1 . . C
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
  O2 0.0358(4) 0.0903(6) 0.0533(4) 0.0054(4) 0.0000(3) 0.0140(4)
  O1 0.0511(4) 0.0564(5) 0.0691(5) 0.0101(3) 0.0073(3) 0.0150(4)
  N2 0.0351(4) 0.0621(5) 0.0477(5) 0.0038(4) 0.0007(3) 0.0072(4)
  C8 0.0415(5) 0.0486(6) 0.0402(5) 0.0042(4) 0.0005(4) 0.0006(4)
  C7 0.0393(5) 0.0447(5) 0.0422(5) 0.0007(4) 0.0016(4) 0.0011(4)
  N1 0.0379(4) 0.0710(6) 0.0417(4) 0.0007(4) 0.0016(3) 0.0027(4)
  C9 0.0411(5) 0.0514(6) 0.0427(5) -0.0010(4) -0.0004(4) -0.0024(4)
  C1 0.0454(5) 0.0593(6) 0.0410(5) 0.0069(4) 0.0026(4) -0.0019(4)
  C14 0.0556(7) 0.0502(7) 0.0753(8) -0.0032(5) 0.0020(5) -0.0008(5)
  C10 0.0424(6) 0.0698(8) 0.0668(7) 0.0016(5) 0.0048(5) 0.0019(6)
  C11 0.0456(7) 0.0915(10) 0.0785(9) -0.0113(6) 0.0093(6) -0.0066(7)
  C2 0.0619(7) 0.0713(8) 0.0483(6) -0.0042(6) 0.0011(5) 0.0030(5)
  C3 0.0857(9) 0.0875(10) 0.0511(7) -0.0005(8) 0.0010(6) 0.0118(7)
  C12 0.0677(9) 0.0879(10) 0.0753(8) -0.0362(8) 0.0108(6) -0.0102(7)
  C5 0.0708(8) 0.0948(10) 0.0572(7) -0.0034(8) -0.0098(6) -0.0163(7)
  C6 0.0604(7) 0.0713(8) 0.0508(6) -0.0059(6) 0.0022(5) -0.0057(6)
  C4 0.0875(10) 0.0964(11) 0.0469(7) 0.0090(8) -0.0098(6) 0.0014(7)
  C13 0.0818(10) 0.0557(8) 0.0962(10) -0.0188(7) 0.0037(7) 0.0041(7)
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
  O2 N2 . 1.4167(10) yes
  O2 H2 . 0.956(16) ?
  O1 C8 . 1.2147(12) yes
  N2 C7 . 1.2897(12) yes
  C8 C9 . 1.4768(14) yes
  C8 C7 . 1.5098(13) yes
  C7 N1 . 1.3475(13) yes
  N1 C1 . 1.4145(13) yes
  N1 H1 . 0.880(13) ?
  C9 C14 . 1.3841(16) yes
  C9 C10 . 1.3866(15) yes
  C1 C6 . 1.3765(16) yes
  C1 C2 . 1.3795(17) yes
  C14 C13 . 1.3794(18) ?
  C14 H141 . 0.964(14) ?
  C10 C11 . 1.3698(18) ?
  C10 H101 . 0.977(16) ?
  C11 C12 . 1.362(2) ?
  C11 H111 . 0.977(17) ?
  C2 C3 . 1.3786(17) yes
  C2 H21 . 0.966(15) ?
  C3 C4 . 1.369(2) ?
  C3 H31 . 0.988(17) ?
  C12 C13 . 1.375(2) ?
  C12 H121 . 0.977(17) ?
  C5 C4 . 1.365(2) ?
  C5 C6 . 1.3836(18) ?
  C5 H51 . 0.959(16) ?
  C6 H61 . 0.929(15) ?
  C4 H41 . 0.959(18) ?
  C13 H131 . 0.959(19) ?