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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008348.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_2008348
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  568
_journal_page_last  572
_publ_section_title
;
(+-)-1-Indanone-2-acetic and -2-propionic acids: catemeric versus dimeric
hydrogen bonding in homologous \g- and \d-keto acids
;
loop_
_publ_author_name
  'Lalancette, Roger A.'
  'Brunskill, Andrew P. J.'
  'Thompson, Hugh W.'
_chemical_name_common
;
(+-)-1-Indanone-2-acetic Acid
;
_chemical_formula_moiety  'C11 H10 O3'
_chemical_formula_sum  'C11 H10 O3'
_chemical_formula_weight  190.19
_chemical_melting_point  423
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.9450(10)
_cell_length_b  10.3180(10)
_cell_length_c  10.1270(10)
_cell_angle_alpha  90.00
_cell_angle_beta  96.400(10)
_cell_angle_gamma  90.00
_cell_volume  928.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.360
_exptl_crystal_density_meas  1.360(10)
_diffrn_ambient_temperature  293(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 0.0926(2) 0.0484(2) 0.1839(2) 0.0550(4) Uani d . 1 . . O
  O2 0.1189(2) 0.3549(2) 0.1737(2) 0.0528(4) Uani d . 1 . . O
  O3 -0.1142(2) 0.4050(2) 0.0907(2) 0.0579(5) Uani d . 1 . . O
  C1 0.1879(2) 0.0939(2) 0.1190(2) 0.0406(5) Uani d . 1 . . C
  C2 0.1532(2) 0.1623(2) -0.0132(2) 0.0404(5) Uani d . 1 . . C
  C3 0.3012(2) 0.2299(2) -0.0366(2) 0.0457(5) Uani d . 1 . . C
  C3A 0.4173(2) 0.1698(2) 0.0633(2) 0.0434(5) Uani d . 1 . . C
  C4 0.5721(3) 0.1846(3) 0.0767(2) 0.0590(7) Uani d . 1 . . C
  C5 0.6566(3) 0.1212(3) 0.1785(3) 0.0702(8) Uani d . 1 . . C
  C6 0.5904(3) 0.0425(3) 0.2666(3) 0.0714(8) Uani d . 1 . . C
  C7 0.4369(3) 0.0271(2) 0.2550(2) 0.0569(6) Uani d . 1 . . C
  C7A 0.3511(2) 0.0915(2) 0.1521(2) 0.0419(5) Uani d . 1 . . C
  C8 0.0125(2) 0.2454(2) -0.0221(2) 0.0431(5) Uani d . 1 . . C
  C9 0.0139(2) 0.3399(2) 0.09060(2) 0.0378(5) Uani d . 1 . . C
  H2A 0.1353 0.0948 -0.0812 0.045(6) Uiso calc R 1 . . H
  H3 -0.1092 0.4526 0.1559 0.108(12) Uiso calc R 1 . . H
  H3A 0.3253 0.2146 -0.1263 0.046(6) Uiso calc R 1 . . H
  H3B 0.2946 0.3225 -0.0222 0.062(7) Uiso calc R 1 . . H
  H4A 0.6180 0.2365 0.0179 0.084(9) Uiso calc R 1 . . H
  H5A 0.7605 0.1314 0.1886 0.073(8) Uiso calc R 1 . . H
  H6A 0.6503 -0.0001 0.3339 0.081(8) Uiso calc R 1 . . H
  H7A 0.3916 -0.0248 0.3142 0.067(8) Uiso calc R 1 . . H
  H8A 0.0031 0.2928 -0.1053 0.059(7) Uiso calc R 1 . . H
  H8B -0.0748 0.1896 -0.0223 0.054(6) 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 0.0541(10) 0.0592(10) 0.0528(8) -0.0120(8) 0.0114(7) 0.0125(8)
  O2 0.0484(9) 0.0682(11) 0.0403(7) 0.0011(8) -0.0017(7) -0.0131(8)
  O3 0.0485(9) 0.0701(11) 0.0544(9) 0.0098(8) 0.0025(7) -0.0118(9)
  C1 0.0494(12) 0.0334(11) 0.0396(10) -0.0040(9) 0.0070(9) -0.0037(9)
  C2 0.0475(12) 0.0428(12) 0.0308(9) -0.0038(10) 0.0041(8) -0.0045(9)
  C3 0.0497(13) 0.0521(14) 0.0370(11) -0.0039(11) 0.0124(9) 0.0033(10)
  C3A 0.0442(12) 0.0435(12) 0.0439(11) -0.0015(10) 0.0106(9) -0.0077(10)
  C4 0.0459(13) 0.0659(17) 0.0674(15) -0.0010(12) 0.0153(12) -0.0054(13)
  C5 0.0419(14) 0.088(2) 0.0801(17) 0.0095(14) 0.0051(13) -0.0133(16)
  C6 0.0619(17) 0.086(2) 0.0639(15) 0.0296(15) -0.0048(13) -0.0028(15)
  C7 0.0636(16) 0.0560(15) 0.0518(13) 0.0180(13) 0.0092(11) 0.0071(12)
  C7A 0.0471(12) 0.0406(12) 0.0385(10) 0.0049(10) 0.0071(9) -0.0045(9)
  C8 0.0450(12) 0.0503(13) 0.0329(10) -0.0045(10) -0.0009(9) -0.0019(9)
  C9 0.0389(11) 0.0412(12) 0.0339(10) -0.0024(10) 0.0066(9) 0.0032(9)
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 . 1.225(2) Y
  O2 C9 . 1.199(2) Y
  O3 C9 . 1.328(2) Y
  C1 C7A . 1.462(3) ?
  C1 C2 . 1.515(3) ?
  C2 C8 . 1.518(3) ?
  C2 C3 . 1.538(3) ?
  C3 C3A . 1.501(3) ?
  C3A C4 . 1.384(3) ?
  C3A C7A . 1.389(3) ?
  C4 C5 . 1.374(4) ?
  C5 C6 . 1.387(4) ?
  C6 C7 . 1.374(4) ?
  C7 C7A . 1.392(3) ?
  C8 C9 . 1.500(3) ?