data_2100240
_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  8.3266(13)
_cell_length_b  8.665(3)
_cell_length_c  5.4851(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  395.75(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.764
_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 0.1074(11) 0.200(2) -0.1452(11) 0.0304(16) Uiso 1.0000 . . C
  N1 0.1962(10) 0.189(3) 0.2816(14) 0.0298(19) Uiso 1.0000 . . N
  O1 0.2270(9) 0.119(2) -0.1830(12) 0.0327(18) Uiso 1.0000 . . O
  C2 0.0726(9) 0.251(2) 0.1148(13) 0.0295(16) Uiso 1.0000 . . C
  O2 0.0149(8) 0.250(3) -0.3050(12) 0.0315(18) Uiso 1.0000 . . O
  C3 0.0678(9) 0.425(2) 0.1345(19) 0.0306(18) Uiso 1.0000 . . C
  O3 0.2211(8) 0.490(2) 0.0747(15) 0.034(2) Uiso 1.0000 . . O
  H7 0.278(8) 0.49(2) 0.210(9) 0.0410 Uiso 1.0000 . . H
  H1 -0.0340 0.2089 0.1647 0.0359 Uiso 1.0000 . . H
  H2 0.0387 0.4539 0.3051 0.0371 Uiso 1.0000 . . H
  H3 -0.0139 0.4657 0.0189 0.0371 Uiso 1.0000 . . H
  H6 0.1994 0.0856 0.2695 0.0359 Uiso 1.0000 . . H
  H4 0.2932 0.2281 0.2406 0.0359 Uiso 1.0000 . . H
  H5 0.1728 0.2162 0.4356 0.0359 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 O1 . . 1.234(8) yes
  C1 C2 . . 1.522(7) yes
  C1 O2 . . 1.245(8) yes
  N1 C2 . . 1.479(8) yes
  N1 H6 . . 0.898 no
  N1 H4 . . 0.904 no
  N1 H5 . . 0.899 no
  C2 C3 . . 1.508(9) yes
  C2 H1 . . 0.999 no
  C3 O3 . . 1.434(8) yes
  C3 H2 . . 0.999 no
  C3 H3 . . 0.996 no
  O3 H7 . . 0.881(9) no