#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007332.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_2007332
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  829
_journal_page_last  831
_publ_section_title
;
(+-)-3-Indanone-1-acetic Acid: Heterochiral Catemeric Hydrogen Bonding in a
\d-Keto Acid
;
loop_
_publ_author_name
  'Thompson, Hugh W.'
  'Brunskill, Andrew P. J.'
  'Lalancette^*^, Roger A.'
_chemical_name_common  '(+\-)-3-indanone-1-acetic acid'
_chemical_formula_moiety  'C11 H10 O3'
_chemical_formula_sum  'C11 H10 O3'
_chemical_formula_structural  'C11 H10 O3'
_chemical_formula_analytical  'C11 H10 O3'
_chemical_formula_weight  190.19
_chemical_melting_point  426
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  14.140(2)
_cell_length_b  9.1670(10)
_cell_length_c  7.2630(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  941.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.342
_exptl_crystal_density_meas  1.350(10)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .050
_refine_ls_wR_factor_obs  .117
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  .69784(10)  .2412(2)  .5696(3)  .0719(6) Uani d . 1 . O
  O2 1.03289(13)  -.0079(2)  .3813(3)  .0724(5) Uani d . 1 . O
  O3 1.14967(10)  .0427(2)  .5768(3)  .0656(5) Uani d . 1 . O
  H3 1.157(2)  -.051(3)  .567(4)  .051(6) Uiso d . 1 . H
  C1  .94389(13)  .2652(2)  .4420(3)  .0417(4) Uani d . 1 . C
  C2  .86081(13)  .1704(2)  .5095(3)  .0477(5) Uani d . 1 . C
  C3  .78086(14)  .2736(2)  .5457(3)  .0480(5) Uani d . 1 . C
  C3a  .81876(13)  .4226(2)  .5479(3)  .0442(4) Uani d . 1 . C
  C4  .7736(2)  .5520(2)  .5958(3)  .0588(6) Uani d . 1 . C
  C5  .8234(2)  .6794(2)  .5833(4)  .0658(7) Uani d . 1 . C
  C6  .9166(2)  .6776(2)  .5225(4)  .0626(6) Uani d . 1 . C
  C7  .9627(2)  .5499(2)  .4758(3)  .0558(6) Uani d . 1 . C
  C7a  .91256(14)  .4192(2)  .4886(3)  .0433(4) Uani d . 1 . C
  C8 1.03914(14)  .2275(2)  .5256(3)  .0492(5) Uani d . 1 . C
  C9 1.07195(14)  .0756(2)  .4834(3)  .0480(5) Uani d . 1 . C
  H1A  .94852  .2562  .3079  .051(7) Uiso calc R 1 . H
  H2A  .84318  .0996  .4163  .072(8) Uiso calc R 1 . H
  H2B  .87795  .1186  .6211  .087(9) Uiso calc R 1 . H
  H4A  .7110  .5518  .6353  .073(8) Uiso calc R 1 . H
  H5A  .7949  .7673  .6155  .081(9) Uiso calc R 1 . H
  H6A  .9491  .7655  .5128  .059(7) Uiso calc R 1 . H
  H7A 1.0253  .5511  .4370  .058(7) Uiso calc R 1 . H
  H8A 1.08591  .2961  .4804  .059(7) Uiso calc R 1 . H
  H8B 1.03528  .2391  .6581  .062(7) 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  .0434(7)  .0608(10)  .111(2)  -.0075(7)  .0162(10)  -.0017(10)
  O2  .0684(10)  .0619(9)  .0869(12)  .0085(9)  -.0115(10)  -.0266(10)
  O3  .0470(8)  .0530(9)  .0968(14)  .0063(7)  -.0105(9)  -.0060(10)
  C1  .0388(9)  .0416(9)  .0446(10)  -.0036(7)  .0012(8)  -.0003(8)
  C2  .0412(9)  .0380(9)  .0640(13)  -.0047(8)  .0035(9)  .0009(10)
  C3  .0445(10)  .0457(9)  .0538(11)  -.0023(8)  .0031(9)  .0019(9)
  C3A  .0466(10)  .0389(9)  .0471(10)  .0015(7)  -.0016(9)  .0038(8)
  C4  .0649(13)  .0517(11)  .0598(14)  .0131(11)  -.0011(12)  .0003(11)
  C5  .091(2)  .0424(11)  .064(2)  .0151(11)  -.0131(14)  -.0006(10)
  C6  .091(2)  .0337(10)  .0627(15)  -.0111(10)  -.0173(14)  .0076(10)
  C7  .0587(13)  .0493(11)  .0594(13)  -.0131(10)  -.0058(11)  .0108(10)
  C7A  .0457(10)  .0383(9)  .0457(11)  -.0037(7)  -.0038(8)  .0053(8)
  C8  .0413(9)  .0451(10)  .0611(13)  -.0014(8)  -.0016(9)  -.0045(9)
  C9  .0384(9)  .0478(11)  .0578(13)  -.0008(8)  .0060(9)  -.0027(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 C3 . 1.223(2) Y
  O2 C9 . 1.200(3) Y
  O3 C9 . 1.326(3) Y
  O3 H3 .  .87(2) ?
  C1 C8 . 1.517(3) ?
  C1 C7A . 1.518(3) ?
  C1 C2 . 1.541(3) ?
  C2 C3 . 1.497(3) ?
  C3 C3A . 1.467(3) ?
  C3A C4 . 1.392(3) ?
  C3A C7A . 1.395(3) ?
  C4 C5 . 1.367(3) ?
  C5 C6 . 1.390(4) ?
  C6 C7 . 1.382(3) ?
  C7 C7A . 1.396(3) ?
  C8 C9 . 1.500(3) ?