#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100163.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_2100163
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  511
_journal_page_last  527
_chemical_formula_moiety  ' C3 H4 N2 O2 '
_chemical_formula_sum  'C3 H4 N2 O2'
_chemical_formula_weight  100.08
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  'x+1/2,y+1/2,z'
  '-x+1/2,-y+1/2,-z'
  '-x,y,-z+1/2'
  'x,-y,z+1/2'
  '-x+1/2,y+1/2,-z+1/2'
  'x+1/2,-y+1/2,z+1/2'
_cell_length_a  9.3538(7)
_cell_length_b  12.1757(11)
_cell_length_c  7.2286(6)
_cell_angle_alpha  90
_cell_angle_beta  104.593(4)
_cell_angle_gamma  90
_cell_volume  796.70(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  190
_exptl_crystal_density_diffrn  1.669
_diffrn_ambient_temperature  190
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  C1 0.7974(3) 0.00484(19) 0.8218(3) 0.0271 Uani . 1.0000 C
  N2 0.6630(2) 0.01532(16) 0.6856(3) 0.0271 Uani . 1.0000 N
  C3 0.6326(3) 0.12247(19) 0.6338(3) 0.0280 Uani . 1.0000 C
  C4 0.7522(3) 0.1883(2) 0.7508(4) 0.0326 Uani . 1.0000 C
  N5 0.8510(3) 0.10869(19) 0.8685(3) 0.0374 Uani . 1.0000 N
  O6 0.5237(2) 0.15458(14) 0.5136(3) 0.0376 Uani . 1.0000 O
  O7 0.8518(2) -0.08264(14) 0.8866(3) 0.0366 Uani . 1.0000 O
  H41 0.802(3) 0.224(3) 0.685(5) 0.0388 Uiso . 1.0000 H
  H42 0.723(3) 0.236(3) 0.815(5) 0.0388 Uiso . 1.0000 H
  H51 0.943(3) 0.119(2) 0.959(4) 0.0309 Uiso . 1.0000 H
  H2 0.610(4) -0.038(3) 0.623(5) 0.0500 Uiso . 1.0000 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 0.0268(12) 0.0249(11) 0.0285(11) -0.0012(9) 0.0050(9) 0.0002(9)
  N2 0.0270(10)
  0.0198(9) 0.0303(11) -0.0027(7) -0.0006(8) -0.0005(7)
  C3 0.0328(12) 0.0236(11) 0.0255(12) -0.0033(9) 0.0035(9) 0.0005(8)
  C4 0.0474(15) 0.0179(11) 0.0314(13) -0.0030(10)
  0.0077(11) 0.0001(9)
  N5 0.0327(12) 0.0373(12) 0.0362(13) -0.0040(10)
  -0.0030(10)
  -0.0052(9)
  O6 0.0437(11) 0.0257(9) 0.0350(10)
  0.0016(7) -0.0063(8) 0.0020(7)
  O7 0.0360(10)
  0.0262(9) 0.0417(11) 0.0036(7) -0.0009(8) 0.0020(7)
_cod_database_code 2100163