#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008134.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_2008134
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  217
_journal_page_last  218
_publ_section_title
;
(S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid hydrate
;
loop_
_publ_author_name
  'Okabe, Nobuo '
  ' Adachi, Yukari'
_chemical_formula_moiety  'C6H10N2O4'
_chemical_formula_sum  'C6 H10 N2 O4'
_chemical_formula_weight  174.156
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  7.756(6)
_cell_length_b  17.107(2)
_cell_length_c  6.090(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  808.1(6)
_cell_formula_units_z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.431
_refine_ls_R_factor_obs  0.060
_refine_ls_wR_factor_obs  0.107
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
  O1 -0.0009(4) -1.05720(10)
  0.9262(3) Bani
  O2 -0.0044(4) -0.97470(10)
  1.2038(3) Bani
  O3 -0.1458(3) -0.86100(10)
  0.9478(3) Bani
  O4 -0.4856(3) -0.90050(10)
  0.9908(4) Bani
  N1 0.0358(4) -0.70750(10)
  0.4601(4) Bani
  N3 0.0274(4) -0.83010(10)
  0.3831(4) Bani
  C2 0.0056(5) -0.7584(2) 0.3031(5) Bani
  C4 0.0752(4) -0.8250(2) 0.5985(5) Bani
  C5 0.0786(5) -0.7475(2) 0.6459(5) Bani
  C6 0.1047(4) -0.8938(2) 0.7432(5) Bani
  C7 -0.0636(4) -0.92440(10)
  0.8432(4) Bani
  C8 -0.0197(4) -0.99060(10)
  1.0052(4) Bani
  H1 0.0289 -0.6524 0.4465 Biso
  H2 -0.0257 -0.7459 0.1563 Biso
  H3 0.0115 -0.8772 0.3033 Biso
  H4 0.1060 -0.7251 0.7840 Biso
  H5 0.1808 -0.8789 0.8596 Biso
  H6 0.1571 -0.9344 0.6604 Biso
  H7 -0.1352 -0.9439 0.7301 Biso
  H8 -0.2597 -0.8745 0.9718 Biso
  H9 -0.489(5) -0.924(2) 1.137(6) Biso
  H10 -0.493(6) -0.937(2) 0.910(6) Biso
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
  O1 0.111(2) 0.0198(8) 0.0370(10)
  -0.0040(10)
  -0.0070(10)
  0.0006(8)
  O2 0.113(2) 0.0280(10)
  0.0300(10)
  -0.0010(10)
  -0.0070(10)
  -0.0018(8)
  O3 0.0560(10)
  0.0286(9) 0.0450(10)
  -0.0020(10)
  0.0010(10)
  0.00250(10)
  O4 0.0660(10)
  0.0330(10)
  0.0370(10)
  -0.0020(10)
  0.0000(10)
  -0.0020(10)
  N1 0.074(2) 0.0200(10)
  0.0440(10)
  -0.0040(10)
  0.0010(10)
  0.0030(10)
  N3 0.072(2) 0.0200(10)
  0.0350(10)
  -0.0060(10)
  0.0000(10)
  -0.0015(9)
  C2 0.075(2) 0.0280(10)
  0.038(2) -0.005(2) -0.002(2) 0.0040(10)
  C4 0.053(2) 0.0260(10)
  0.0340(10)
  -0.0060(10)
  0.0030(10)
  -0.0020(10)
  C5 0.074(2) 0.0290(10)
  0.0350(10)
  -0.0060(10)
  -0.002(2) -0.0020(10)
  C6 0.052(2) 0.0310(10)
  0.042(2) 0.0040(10)
  -0.003(2) 0.0030(10)
  C7 0.051(2) 0.0240(10)
  0.0310(10)
  -0.0010(10)
  -0.0040(10)
  -0.0010(10)
  C8 0.058(2) 0.0240(10)
  0.0330(10)
  -0.0030(10)
  -0.001(2) 0.0020(10)
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
  O1 C8 . . 1.244(3) yes
  O2 C8 . . 1.246(3) yes
  O3 C7 . . 1.410(3) yes
  N1 C2 . . 1.314(4) yes
  N1 C5 . . 1.364(4) yes
  N3 C2 . . 1.330(3) yes
  N3 C4 . . 1.366(4) yes
  C4 C5 . . 1.357(4) yes
  C4 C6 . . 1.488(4) yes
  C6 C7 . . 1.533(4) yes
  C7 C8 . . 1.541(4) yes
  O3 H8 . . 0.925 no
  O4 H9 . . 0.98(3) no
  O4 H10 . . 0.79(4) no
  N1 H1 . . 0.947 no
  N3 H3 . . 0.949 no
  C2 H2 . . 0.951 no
  C5 H4 . . 0.949 no
  C6 H5 . . 0.957 no
  C6 H6 . . 0.950 no
  C7 H7 . . 0.945 no