#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011411.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_2011411
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1251
_journal_page_last  1253
_publ_section_title
;
Two crystalline modifications of 2-hydroxycyclopent-2-enone
;
loop_
_publ_author_name
  'Gerrard, Juliet A.'
  'Meade, Susie J.'
  'Morris, Jonathan C.'
  'Steel, Peter J.'
_chemical_name_common  3-Hydroxycyclopent-2-enone
_chemical_formula_moiety  'C5 H6 O2'
_chemical_formula_sum  'C5 H6 O2'
_chemical_formula_weight  98.10
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.100(7)
_cell_length_b  10.761(8)
_cell_length_c  10.124(7)
_cell_angle_alpha  90.00
_cell_angle_beta  106.491(11)
_cell_angle_gamma  90.00
_cell_volume  950.6(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  163(2)
_exptl_crystal_density_diffrn  1.371
_diffrn_ambient_temperature  163(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_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  -.01294(19)  .97162(14)  .31624(18)  .0394(5) Uani d . 1 . . O
  C1  -.0384(3)  .8592(2)  .3039(2)  .0279(6) Uani d . 1 . . C
  O2  -.30962(19)  .88026(14)  .18963(17)  .0324(5) Uani d . 1 . . O
  H2  -.400(3)  .841(2)  .165(2)  .039 Uiso d . 1 . . H
  C2  -.1883(3)  .8033(2)  .2408(2)  .0248(6) Uani d . 1 . . C
  C3  -.1780(3)  .6789(2)  .2446(2)  .0288(6) Uani d . 1 . . C
  H3A  -.2620  .6244  .2087  .035 Uiso calc R 1 . . H
  C4  -.0173(3)  .6368(2)  .3125(3)  .0314(6) Uani d . 1 . . C
  H4A  .0215  .5851  .2487  .038 Uiso calc R 1 . . H
  H4B  -.0127  .5876  .3962  .038 Uiso calc R 1 . . H
  C5  .0774(3)  .7567(2)  .3499(2)  .0299(6) Uani d . 1 . . C
  H5A  .1273  .7613  .4503  .036 Uiso calc R 1 . . H
  H5B  .1571  .7612  .3009  .036 Uiso calc R 1 . . H
  O1'  .07451(18) 1.24911(14)  .38355(16)  .0346(5) Uani d . 1 . . O
  C1'  .2140(3) 1.2611(2)  .4336(2)  .0243(5) Uani d . 1 . . C
  O2'  .2776(2) 1.03840(14)  .44591(19)  .0411(5) Uani d . 1 . . O
  H2'  .173(3) 1.029(2)  .399(3)  .049 Uiso d . 1 . . H
  C2'  .3226(3) 1.1582(2)  .4693(2)  .0285(6) Uani d . 1 . . C
  C3'  .4651(3) 1.1992(2)  .5248(2)  .0315(6) Uani d . 1 . . C
  H3'A  .5520 1.1466  .5551  .038 Uiso calc R 1 . . H
  C4'  .4717(3) 1.3385(2)  .5337(3)  .0320(6) Uani d . 1 . . C
  H4'A  .5408 1.3725  .4828  .038 Uiso calc R 1 . . H
  H4'B  .5077 1.3663  .6308  .038 Uiso calc R 1 . . H
  C5'  .3046(3) 1.3794(2)  .4666(2)  .0288(6) Uani d . 1 . . C
  H5'A  .2669 1.4311  .5311  .035 Uiso calc R 1 . . H
  H5'B  .2966 1.4278  .3817  .035 Uiso calc R 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  .0394(11)  .0174(11)  .0576(12)  -.0065(8)  .0076(9)  .0000(8)
  C1  .0339(16)  .0253(15)  .0252(14)  -.0021(11)  .0098(12)  .0017(10)
  O2  .0289(10)  .0195(10)  .0452(11)  -.0017(8)  .0046(9)  .0020(8)
  C2  .0273(14)  .0214(14)  .0253(14)  .0002(11)  .0069(11)  .0023(10)
  C3  .0335(15)  .0214(15)  .0310(14)  -.0059(11)  .0083(12)  -.0003(11)
  C4  .0394(16)  .0183(14)  .0382(15)  .0007(11)  .0138(13)  .0034(11)
  C5  .0289(14)  .0270(14)  .0332(13)  -.0005(11)  .0081(11)  .0041(11)
  O1'  .0318(11)  .0238(10)  .0459(11)  .0041(8)  .0072(8)  -.0027(8)
  C1'  .0260(14)  .0218(14)  .0255(13)  .0007(11)  .0078(11)  .0000(11)
  O2'  .0313(11)  .0136(10)  .0726(14)  -.0014(8)  .0050(10)  -.0044(8)
  C2'  .0304(15)  .0195(14)  .0346(15)  .0000(11)  .0078(12)  -.0017(10)
  C3'  .0321(16)  .0230(14)  .0395(16)  .0026(11)  .0100(12)  -.0012(11)
  C4'  .0386(16)  .0223(14)  .0369(15)  -.0070(11)  .0135(13)  -.0038(11)
  C5'  .0368(15)  .0179(13)  .0346(15)  -.0019(11)  .0146(12)  -.0024(10)
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 . 1.231(3) yes
  C1 C2 . 1.461(3) yes
  C1 C5 . 1.505(3) yes
  O2 C2 . 1.360(3) yes
  O2 H2 .  .89(2) yes
  C2 C3 . 1.341(3) yes
  C3 C4 . 1.499(3) yes
  C3 H3A .  .9500 ?
  C4 C5 . 1.538(3) yes
  C4 H4A .  .9900 ?
  C4 H4B .  .9900 ?
  C5 H5A .  .9900 ?
  C5 H5B .  .9900 ?
  O1' C1' . 1.232(3) yes
  C1' C2' . 1.460(3) yes
  C1' C5' . 1.502(3) yes
  O2' C2' . 1.353(3) yes
  O2' H2' .  .94(3) yes
  C2' C3' . 1.333(3) yes
  C3' C4' . 1.502(3) yes
  C3' H3'A .  .9500 ?
  C4' C5' . 1.543(3) yes
  C4' H4'A .  .9900 ?
  C4' H4'B .  .9900 ?
  C5' H5'A .  .9900 ?
  C5' H5'B .  .9900 ?