#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008131.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_2008131
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  268
_journal_page_last  270
_publ_section_title
;
2-Benzyl-2-hydroxycyclohexanone
;
loop_
_publ_author_name
  'McCullough, Kevin J.'
  'Perner,  Iris'
  'Rosair, Georgina M.'
_chemical_formula_sum  'C13 H16 O2'
_chemical_formula_weight  204.26
_chemical_melting_point  349
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
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'
  '-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  10.857(3)
_cell_length_b  11.2892(9)
_cell_length_c  18.5162(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2269.5(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.196
_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 -0.06902(19) 0.95354(14) 0.58297(10) 0.0611(5) Uani d . 1 . . O
  C1 -0.10699(19) 0.85320(18) 0.57253(12) 0.0429(5) Uani d . 1 . . C
  O2 0.05851(14) 0.82433(14) 0.48647(9) 0.0510(4) Uani d . 1 . . O
  H2 0.0479 0.8902 0.4688 0.061 Uiso calc R 1 . . H
  C2 -0.05606(18) 0.77834(18) 0.51061(12) 0.0405(5) Uani d . 1 . . C
  C3 -0.0283(2) 0.65386(19) 0.53805(13) 0.0468(5) Uani d . 1 . . C
  H3A -0.0061(5) 0.6038(9) 0.4972(8) 0.056 Uiso calc R 1 . . H
  H3B 0.0424(13) 0.6572(2) 0.5704(6) 0.056 Uiso calc R 1 . . H
  C4 -0.1359(2) 0.5977(2) 0.57785(14) 0.0539(6) Uani d . 1 . . C
  H4A -0.2057(14) 0.5884(3) 0.5444(7) 0.065 Uiso calc R 1 . . H
  H4B -0.1120(5) 0.5185(15) 0.5950(3) 0.065 Uiso calc R 1 . . H
  C5 -0.1751(3) 0.6726(2) 0.64130(14) 0.0584(6) Uani d . 1 . . C
  H5A -0.1093 0.6745 0.6767 0.070 Uiso calc R 1 . . H
  H5B -0.2468 0.6372 0.6639 0.070 Uiso calc R 1 . . H
  C6 -0.2059(2) 0.7993(2) 0.61810(14) 0.0518(6) Uani d . 1 . . C
  H6A -0.2811(15) 0.7988(2) 0.5916(5) 0.062 Uiso calc R 1 . . H
  H6B -0.2178(3) 0.8468(10) 0.6600(9) 0.062 Uiso calc R 1 . . H
  C7 -0.1528(2) 0.7823(2) 0.44893(13) 0.0479(5) Uani d . 1 . . C
  H7A -0.2322(15) 0.7617(4) 0.4686(4) 0.057 Uiso calc R 1 . . H
  H7B -0.1582(2) 0.8623(16) 0.4311(4) 0.057 Uiso calc R 1 . . H
  C8 -0.1257(2) 0.7012(2) 0.38657(13) 0.0515(6) Uani d . 1 . . C
  C9 -0.0302(3) 0.7243(3) 0.33847(15) 0.0662(8) Uani d . 1 . . C
  H9 0.0170 0.7926 0.3436 0.079 Uiso calc R 1 . . H
  C10 -0.0052(4) 0.6446(4) 0.28234(16) 0.0913(12) Uani d . 1 . . C
  H10 0.0591 0.6596 0.2505 0.110 Uiso calc R 1 . . H
  C11 -0.0761(5) 0.5435(4) 0.27431(18) 0.0974(13) Uani d . 1 . . C
  H11 -0.0587 0.4900 0.2375 0.117 Uiso calc R 1 . . H
  C12 -0.1711(5) 0.5227(4) 0.32024(19) 0.0961(12) Uani d . 1 . . C
  H12 -0.2195 0.4555 0.3142 0.115 Uiso calc R 1 . . H
  C13 -0.1966(3) 0.6000(3) 0.37563(16) 0.0727(8) Uani d . 1 . . C
  H13 -0.2623 0.5845 0.4064 0.087 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 0.0774(12) 0.0391(8) 0.0667(11) -0.0091(8) 0.0069(10) 0.0001(8)
  C1 0.0392(11) 0.0363(10) 0.0531(13) 0.0020(9) -0.0051(9) 0.0050(9)
  O2 0.0371(8) 0.0473(8) 0.0685(10) -0.0034(7) 0.0060(7) 0.0093(8)
  C2 0.0317(9) 0.0369(10) 0.0530(12) -0.0030(8) -0.0020(9) 0.0078(10)
  C3 0.0453(12) 0.0392(11) 0.0560(13) 0.0054(9) -0.0036(10) 0.0053(10)
  C4 0.0592(14) 0.0382(11) 0.0644(15) -0.0053(11) -0.0023(13) 0.0103(11)
  C5 0.0597(14) 0.0577(14) 0.0577(14) -0.0079(13) 0.0075(12) 0.0126(13)
  C6 0.0470(12) 0.0537(13) 0.0546(13) -0.0036(11) 0.0056(11) -0.0015(11)
  C7 0.0399(11) 0.0485(12) 0.0553(13) 0.0042(10) -0.0037(10) 0.0055(11)
  C8 0.0512(12) 0.0564(13) 0.0470(12) 0.0054(11) -0.0079(11) 0.0088(11)
  C9 0.0593(16) 0.088(2) 0.0517(14) 0.0046(15) -0.0035(12) 0.0091(15)
  C10 0.081(2) 0.146(4) 0.0474(16) 0.034(2) -0.0014(16) 0.002(2)
  C11 0.134(3) 0.101(3) 0.0568(17) 0.041(3) -0.026(2) -0.019(2)
  C12 0.147(4) 0.079(2) 0.0620(18) -0.005(3) -0.017(2) -0.0102(18)
  C13 0.092(2) 0.0700(18) 0.0560(16) -0.0149(17) -0.0082(16) -0.0018(14)
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 . 1.221(3) y
  C1 C6 . 1.496(3) y
  C1 C2 . 1.528(3) y
  O2 C2 . 1.420(2) y
  C2 C3 . 1.524(3) n
  C2 C7 . 1.553(3) n
  C3 C4 . 1.520(3) n
  C4 C5 . 1.509(4) n
  C5 C6 . 1.529(4) n
  C7 C8 . 1.502(3) n
  C8 C9 . 1.391(4) n
  C8 C13 . 1.392(4) n
  C9 C10 . 1.401(5) n
  C10 C11 . 1.385(6) n
  C11 C12 . 1.358(6) n
  C12 C13 . 1.375(5) n