#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100241.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_2100241
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  58
_journal_page_last  68
_chemical_formula_moiety  'C3 H7 N1 O3'
_chemical_formula_sum  'C3 H7 N1 O3'
_chemical_formula_weight  105.09
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x+1/2,-y+1/2,-z'
  '-x,y+1/2,-z+1/2'
  '-x+1/2,-y,z+1/2'
_cell_length_a  8.2980(16)
_cell_length_b  8.600(3)
_cell_length_c  5.4663(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  390.09(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.789
_diffrn_ambient_temperature  293
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.1058(11) 0.200(2) -0.1471(11) 0.0348(18) Uiso 1.0000 . . C
  C2 0.0718(9) 0.251(2) 0.1136(13) 0.0344(18) Uiso 1.0000 . . C
  C3 0.0672(9) 0.425(2) 0.1345(19) 0.0354(19) Uiso 1.0000 . . C
  N1 0.1961(10) 0.187(3) 0.2811(14) 0.034(2) Uiso 1.0000 . . N
  O1 0.2259(9) 0.119(2) -0.1860(13) 0.037(2) Uiso 1.0000 . . O
  O2 0.0141(8) 0.254(3) -0.3062(12) 0.035(2) Uiso 1.0000 . . O
  O3 0.2207(8) 0.490(2) 0.0730(14) 0.038(2) Uiso 1.0000 . . O
  H7 0.287(5) 0.460(17) 0.190(16) 0.0459 Uiso 1.0000 . . H
  H1 -0.0355 0.2084 0.1638 0.0412 Uiso 1.0000 . . H
  H2 0.0390 0.4544 0.3061 0.0424 Uiso 1.0000 . . H
  H3 -0.0161 0.4669 0.0200 0.0424 Uiso 1.0000 . . H
  H6 0.1989 0.0833 0.2686 0.0411 Uiso 1.0000 . . H
  H4 0.2932 0.2269 0.2407 0.0411 Uiso 1.0000 . . H
  H5 0.1722 0.2145 0.4361 0.0411 Uiso 1.0000 . . H
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
  C1 C2 . . 1.517(7) yes
  C1 O1 . . 1.230(8) yes
  C1 O2 . . 1.246(7) yes
  C2 C3 . . 1.504(9) yes
  C2 N1 . . 1.482(8) yes
  C2 H1 . . 0.999 no
  C3 O3 . . 1.430(8) yes
  C3 H2 . . 1.000 no
  C3 H3 . . 1.000 no
  N1 H6 . . 0.898 no
  N1 H4 . . 0.901 no
  N1 H5 . . 0.901 no
  O3 H7 . . 0.882(9) no