#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100237.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_2100237
_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 N O3'
_[local]_cod_chemical_formula_sum_orig '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  8.5213(13)
_cell_length_b  9.172(2)
_cell_length_c  5.5847(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  436.47(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.599
_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 0.1122(15) 0.195(2) -0.1399(14) 0.038(2) Uiso 1.0000 . . C
  C2 0.0795(11) 0.243(2) 0.1165(15) 0.038(2) Uiso 1.0000 . . C
  C3 0.0764(11) 0.407(2) 0.138(2) 0.039(3) Uiso 1.0000 . . C
  N1 0.2010(12) 0.184(3) 0.2804(17) 0.037(3) Uiso 1.0000 . . N
  O1 0.2254(12) 0.114(2) -0.1768(16) 0.039(3) Uiso 1.0000 . . O
  O2 0.0237(10) 0.246(3) -0.2964(16) 0.039(3) Uiso 1.0000 . . O
  O3 0.2262(11) 0.468(2) 0.076(2) 0.042(3) Uiso 1.0000 . . O
  H7 0.260(13) 0.51(2) 0.205(15) 0.0500 Uiso 1.0000 . . H
  H1 -0.0249 0.2028 0.1655 0.0461 Uiso 1.0000 . . H
  H2 0.0486 0.4329 0.3064 0.0476 Uiso 1.0000 . . H
  H3 -0.0044 0.4460 0.0263 0.0476 Uiso 1.0000 . . H
  H6 0.2033 0.0848 0.2676 0.0453 Uiso 1.0000 . . H
  H4 0.2953 0.2194 0.2406 0.0453 Uiso 1.0000 . . H
  H5 0.1775 0.2077 0.4319 0.0453 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 . . 1.524(8) yes
  C1 O1 . . 1.234(8) yes
  C1 O2 . . 1.245(8) yes
  C2 C3 . . 1.507(9) yes
  C2 N1 . . 1.487(8) yes
  C2 H1 . . 1.003 no
  C3 O3 . . 1.434(8) yes
  C3 H2 . . 0.999 no
  C3 H3 . . 0.995 no
  N1 H6 . . 0.909 no
  N1 H4 . . 0.896 no
  N1 H5 . . 0.897 no
  O3 H7 . . 0.881(9) no