#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100242.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_2100242
_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  6.9083(10)
_cell_length_b  9.644(3)
_cell_length_c  5.6166(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  374.19(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.865
_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 0.1434(14) 0.2142(12) -0.0410(11) 0.023(3) Uiso 1.0000 . . C
  C2 0.0920(11) 0.2511(13) 0.2148(13) 0.019(3) Uiso 1.0000 . . C
  C3 0.1205(10) 0.4038(14) 0.2677(17) 0.021(3) Uiso 1.0000 . . C
  N1 0.2191(11) 0.1688(18) 0.3767(13) 0.024(3) Uiso 1.0000 . . N
  O1 0.2179(10) 0.0996(14) -0.0761(11) 0.030(3) Uiso 1.0000 . . O
  O2 0.1037(9) 0.3009(14) -0.2006(13) 0.027(2) Uiso 1.0000 . . O
  O3 0.3257(8) 0.4328(18) 0.2748(14) 0.034(3) Uiso 1.0000 . . O
  H1 -0.0463 0.2258 0.2453 0.0235 Uiso 1.0000 . . H
  H2 0.0609 0.4269 0.4249 0.0251 Uiso 1.0000 . . H
  H3 0.0582 0.4606 0.1400 0.0251 Uiso 1.0000 . . H
  H4 0.3436 0.1925 0.3505 0.0299 Uiso 1.0000 . . H
  H5 0.1876 0.1867 0.5282 0.0299 Uiso 1.0000 . . H
  H6 0.2034 0.0780 0.3458 0.0299 Uiso 1.0000 . . H
  H7 0.3367(19) 0.519(5) 0.33(2) 0.0414 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 . . 1.522(7) yes
  C1 O1 . . 1.234(9) yes
  C1 O2 . . 1.256(9) yes
  C2 C3 . . 1.514(9) yes
  C2 N1 . . 1.492(8) yes
  C2 H1 . . 1.001 no
  C3 O3 . . 1.446(8) yes
  C3 H2 . . 0.999 no
  C3 H3 . . 1.000 no
  N1 H4 . . 0.902 no
  N1 H5 . . 0.895 no
  N1 H6 . . 0.900 no
  O3 H7 . . 0.881(6) no