#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006982.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_2006982
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  240
_journal_page_last  242
_publ_section_title
;
Cyclothreonine at 122 K
;
loop_
_publ_author_name
  'Anthoni, Uffe'
  'Fatum, Tine Muxoll'
  'Flensburg, Claus'
_chemical_name_common  Cyclothreonine
_chemical_formula_moiety  'C4 H8 N2 O2,0.5(H2 O)'
_chemical_formula_sum  'C4 H9 N2 O2.5'
_chemical_formula_structural  'C4 H8 N2 O2 (H2 O)0.5'
_chemical_formula_analytical  'C38.90 H6.94 N22.67'
_chemical_formula_iupac  'C4 H8 N2 O2 , 0.5H2 O'
_chemical_formula_weight  125.13
_chemical_melting_point  '165 - 276'
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  10.301(3)
_cell_length_b  4.8869(12)
_cell_length_c  11.510(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.102(19)
_cell_angle_gamma  90.00
_cell_volume  579.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  122(2)
_exptl_crystal_density_diffrn  1.435
_diffrn_ambient_temperature  122(2)
_refine_ls_R_factor_obs  .0253
_refine_ls_wR_factor_obs  .0663
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .44674(8)  .18647(17)  .68695(7)  .0179(2) Uani d . 1 . O
  N2  .35426(9)  .2789(2)  .77292(9)  .0170(2) Uani d . 1 . N
  C3  .40400(10)  .4882(2)  .82773(10)  .0139(2) Uani d . 1 . C
  C4  .53660(10)  .5668(2)  .78026(10)  .0134(2) Uani d . 1 . C
  C5  .53035(11)  .4184(2)  .66448(10)  .0150(2) Uani d . 1 . C
  O6  .35002(7)  .61767(18)  .91014(7)  .0175(2) Uani d . 1 . O
  N7  .64313(9)  .4720(2)  .85975(9)  .0145(2) Uani d . 1 . N
  C8  .65460(12)  .3134(3)  .61227(11)  .0216(3) Uani d . 1 . C
  O9  .5000  .0553(3) 1.0000  .0252(3) Uani d S 1 . O
  H4  .5436(14)  .753(4)  .7698(13)  .010(3) Uiso d . 1 . H
  H5  .4839(13)  .537(3)  .6081(11)  .007(3) Uiso d . 1 . H
  H71  .6316(16)  .525(4)  .9357(15)  .020(4) Uiso d . 1 . H
  H72  .6505(19)  .281(5)  .8640(16)  .031(5) Uiso d . 1 . H
  H73  .7244(17)  .532(4)  .8303(14)  .025(4) Uiso d . 1 . H
  H81  .6362(15)  .230(4)  .5393(13)  .016(4) Uiso d . 1 . H
  H82  .6970(18)  .187(4)  .6651(15)  .026(4) Uiso d . 1 . H
  H83  .7150(19)  .468(5)  .5995(16)  .035(5) Uiso d . 1 . H
  H9  .550(2)  -.052(5) 1.0415(17)  .044(6) Uiso d . 1 . H
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  .0136(4)  .0195(4)  .0207(4)  -.0030(3)  .0034(3)  -.0021(3)
  N2  .0097(4)  .0226(5)  .0188(5)  -.0015(4)  .0032(3)  .0007(4)
  C3  .0078(4)  .0175(5)  .0163(5)  .0016(4)  -.0001(4)  .0045(4)
  C4  .0095(5)  .0136(6)  .0171(5)  .0008(4)  .0008(4)  .0020(4)
  C5  .0107(5)  .0173(5)  .0170(5)  -.0009(4)  .0006(4)  .0022(4)
  O6  .0114(4)  .0220(5)  .0193(4)  .0038(3)  .0027(3)  .0009(3)
  N7  .0090(4)  .0171(5)  .0173(5)  .0004(4)  .0002(3)  -.0004(4)
  C8  .0133(6)  .0307(7)  .0210(6)  .0005(5)  .0027(4)  -.0041(5)
  O9  .0245(7)  .0186(6)  .0321(7)  .000  -.0107(5)  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C5 . 1.4499(14) yes
  O1 N2 . 1.4583(13) yes
  N2 C3 . 1.3016(16) yes
  C3 O6 . 1.2766(15) yes
  C3 C4 . 1.5299(14) yes
  C4 N7 . 1.4890(14) yes
  C4 C5 . 1.5175(16) yes
  C4 H4 .  .921(18) ?
  C5 C8 . 1.5140(15) yes
  C5 H5 .  .988(15) ?
  N7 H71 .  .921(17) ?
  N7 H72 .  .94(2) ?
  N7 H73 .  .954(17) ?
  C8 H81 .  .949(16) ?
  C8 H82 .  .964(19) ?
  C8 H83 .  .99(2) ?
  O9 H9 .  .87(2) ?