#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007133.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_2007133
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  404
_journal_page_last  405
_publ_section_title
;
Cyclotene Hydrate, C~6~H~8~O~2~.H~2~O;
;
loop_
_publ_author_name
  'Fayle, Si\^an E.'
  'Gerrard, Juliet A.'
  'Nursten, Harry E.'
  'Steel, Peter J.'
_chemical_name_common  'cyclotene hydrate'
_chemical_formula_moiety  'C6 H8 O2, H2 O'
_chemical_formula_sum  'C6 H10 O3'
_chemical_formula_weight  130.14
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.8829(2)
_cell_length_b  6.9979(3)
_cell_length_c  7.8655(3)
_cell_angle_alpha  111.5290(10)
_cell_angle_beta  95.615(2)
_cell_angle_gamma  106.786(2)
_cell_volume  328.45(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.316
_diffrn_ambient_temperature  153(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .3429(2)  .7178(2) 1.28819(15)  .0322(3) Uani d . 1 . O
  O2  .3398(2)  .7767(2)  .9591(2)  .0297(3) Uani d . 1 . O
  H21  .361(3)  .774(3)  .852(3)  .044 Uiso d . 1 . H
  C1  .2764(2)  .5590(3) 1.1355(2)  .0248(4) Uani d . 1 . C
  C2  .2698(2)  .5736(2)  .9553(2)  .0226(3) Uani d . 1 . C
  C3  .1879(2)  .3735(3)  .8132(2)  .0255(4) Uani d . 1 . C
  C4  .1304(3)  .1988(3)  .8854(2)  .0319(4) Uani d . 1 . C
  H4A  .2094(3)  .0986(3)  .8438(2)  .038 Uiso calc R 1 . H
  H4B  -.0205(3)  .1120(3)  .8399(2)  .038 Uiso calc R 1 . H
  C5  .1879(2)  .3217(3) 1.0997(2)  .0296(4) Uani d . 1 . C
  H5A  .0631(2)  .2927(3) 1.1522(2)  .036 Uiso calc R 1 . H
  H5B  .2924(2)  .2773(3) 1.1562(2)  .036 Uiso calc R 1 . H
  C6  .1513(3)  .3193(3)  .6083(2)  .0345(4) Uani d . 1 . C
  H6A  .0026(4)  .2391(19)  .5501(4)  .052 Uiso calc R 1 . H
  H6B  .2316(16)  .2282(18)  .5503(4)  .052 Uiso calc R 1 . H
  H6C  .1956(19)  .4552(3)  .5898(2)  .052 Uiso calc R 1 . H
  O3  .4527(2)  .8392(2)  .6698(2)  .0380(4) Uani d . 1 . O
  H31  .520(4)  .980(4)  .703(3)  .057 Uiso d . 1 . H
  H32  .406(4)  .783(4)  .550(4)  .057 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  .0383(7)  .0338(7)  .0190(6)  .0048(5)  .0036(5)  .0120(5)
  O2  .0416(7)  .0231(6)  .0186(6)  .0022(5)  .0079(5)  .0094(5)
  C1  .0221(7)  .0302(9)  .0232(8)  .0082(6)  .0043(6)  .0131(7)
  C2  .0223(7)  .0244(8)  .0214(8)  .0063(6)  .0052(5)  .0110(6)
  C3  .0239(7)  .0267(8)  .0249(8)  .0083(6)  .0057(6)  .0101(7)
  C4  .0364(9)  .0229(8)  .0355(9)  .0098(7)  .0068(7)  .0121(7)
  C5  .0312(8)  .0316(9)  .0334(9)  .0118(7)  .0072(6)  .0208(7)
  C6  .0393(9)  .0309(9)  .0223(8)  .0055(7)  .0053(7)  .0048(7)
  O3  .0600(8)  .0272(7)  .0177(6)  .0025(6)  .0061(5)  .0102(5)
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 C1 . 1.227(2) yes
  O2 C2 . 1.350(2) yes
  O2 H21 .  .86(2) yes
  C1 C2 . 1.456(2) yes
  C1 C5 . 1.499(2) yes
  C2 C3 . 1.342(2) yes
  C3 C6 . 1.491(2) yes
  C3 C4 . 1.499(2) yes
  C4 C5 . 1.531(2) yes
  C4 H4A .  .99 ?
  C4 H4B .  .99 ?
  C5 H5A .  .99 ?
  C5 H5B .  .99 ?
  C6 H6A .  .98 ?
  C6 H6B .  .98 ?
  C6 H6C .  .98 ?
  O3 H31 .  .88(3) yes
  O3 H32 .  .86(3) yes