data_2011410
_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  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.370(5)
_cell_length_b  8.971(8)
_cell_length_c  9.920(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  477.9(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  163(2)
_exptl_crystal_density_diffrn  1.363
_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  .4244(2)  .81562(13)  .55387(12)  .0402(4) Uani d . 1 . . O
  C1  .4856(3)  .92964(18)  .49219(18)  .0328(5) Uani d . 1 . . C
  O2  .1665(2)  .90991(14)  .31264(12)  .0390(4) Uani d . 1 . . O
  H2  .127(4)  .834(2)  .362(2)  .047 Uiso d . 1 . . H
  C2  .3634(3)  .98241(19)  .36880(18)  .0305(4) Uani d . 1 . . C
  C3  .4726(3) 1.10732(19)  .32288(19)  .0347(5) Uani d . 1 . . C
  H3  .4191 1.1607  .2454  .042 Uiso calc R 1 . . H
  C4  .6891(4) 1.15175(19)  .40908(18)  .0376(5) Uani d . 1 . . C
  H4A  .6671 1.2542  .4442  .045 Uiso calc R 1 . . H
  H4B  .8465 1.1471  .3573  .045 Uiso calc R 1 . . H
  C5  .6902(4) 1.03691(18)  .52556(18)  .0369(5) Uani d . 1 . . C
  H5A  .8526  .9849  .5305  .044 Uiso calc R 1 . . H
  H5B  .6580 1.0865  .6130  .044 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  .0421(9)  .0328(7)  .0457(8)  .0019(6)  .0011(6)  .0106(6)
  C1  .0331(12)  .0292(9)  .0362(10)  .0074(8)  .0038(9)  -.0027(9)
  O2  .0459(9)  .0319(7)  .0392(7)  -.0053(7)  -.0047(7)  .0056(6)
  C2  .0322(11)  .0274(9)  .0317(9)  .0046(8)  .0013(8)  -.0043(8)
  C3  .0402(12)  .0291(10)  .0348(10)  .0024(9)  .0034(9)  .0023(8)
  C4  .0426(13)  .0278(9)  .0423(11)  .0000(10)  .0023(9)  .0027(7)
  C5  .0377(12)  .0339(9)  .0390(11)  .0009(9)  .0006(10)  .0000(8)
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 . 1.236(2) yes
  C1 C2 . 1.467(3) yes
  C1 C5 . 1.498(3) yes
  O2 C2 . 1.361(2) yes
  O2 H2 .  .87(2) yes
  C2 C3 . 1.344(3) yes
  C3 C4 . 1.497(3) yes
  C3 H3 .  .9500 ?
  C4 C5 . 1.548(3) yes
  C4 H4A .  .9900 ?
  C4 H4B .  .9900 ?
  C5 H5A .  .9900 ?
  C5 H5B .  .9900 ?