#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011875.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_2011875
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  425
_journal_page_last  427
_publ_section_title
;
4-Ethoxycarbonyl-3-hydroxy-3-phenylcyclohexanone
;
loop_
_publ_author_name
  "Hern\'andez-Ortega, Sim\'on"
  "Jim\'enez-Cruz, Federico"
  "R\'ios-Olivares, H\'ector"
  'Rubio-Arroyo, Manuel'
_chemical_formula_moiety  'C15 H18 O4'
_chemical_formula_sum  'C15 H18 O4'
_chemical_formula_weight  262.29
_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  10.601(2)
_cell_length_b  8.673(2)
_cell_length_c  15.322(5)
_cell_angle_alpha  90
_cell_angle_beta  103.81(2)
_cell_angle_gamma  90
_cell_volume  1368.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.274
_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  .30074(16)  .3869(2)  .47348(11)  .0611(5) Uani d . 1 . . O
  O2  .58623(16)  .45965(18)  .65574(11)  .0428(4) Uani d . 1 . . O
  H2  .623(2)  .498(3)  .6197(17)  .051 Uiso d . 1 . . H
  O3  .56227(17)  .3697(2)  .85586(10)  .0569(5) Uani d . 1 . . O
  O4  .70470(15)  .1934(2)  .83221(10)  .0478(4) Uani d . 1 . . O
  C1  .3586(2)  .3069(3)  .53574(14)  .0419(5) Uani d . 1 . . C
  C2  .4977(2)  .2613(3)  .54688(13)  .0428(5) Uani d . 1 . . C
  H2A  .5327  .3155  .5025  .051 Uiso d R 1 . . H
  H2B  .5019  .1517  .5353  .051 Uiso d R 1 . . H
  C3  .5834(2)  .2969(2)  .64169(13)  .0340(5) Uani d . 1 . . C
  C4  .51743(19)  .2304(2)  .71452(13)  .0346(5) Uani d . 1 . . C
  H4  .5175  .1177  .7099  .042 Uiso d R 1 . . H
  C5  .3763(2)  .2837(3)  .70039(14)  .0432(5) Uani d . 1 . . C
  H5A  .3378  .2345  .7446  .052 Uiso d R 1 . . H
  H5B  .3745  .3943  .7095  .052 Uiso d R 1 . . H
  C6  .2959(2)  .2444(3)  .60615(16)  .0495(6) Uani d . 1 . . C
  H6A  .2874  .1334  .5997  .059 Uiso d R 1 . . H
  H6B  .2096  .2878  .5979  .059 Uiso d R 1 . . H
  C7  .7190(2)  .2287(3)  .64830(13)  .0360(5) Uani d . 1 . . C
  C8  .7328(2)  .0708(3)  .63348(16)  .0468(6) Uani d . 1 . . C
  H8  .6600  .0073  .6208  .056 Uiso d R 1 . . H
  C9  .8546(3)  .0091(4)  .6377(2)  .0620(7) Uani d . 1 . . C
  H9  .8628  -.0959  .6279  .074 Uiso d R 1 . . H
  C10  .9641(3)  .1015(4)  .6565(2)  .0676(8) Uani d . 1 . . C
  H10 1.0456  .0594  .6590  .081 Uiso d R 1 . . H
  C11  .9508(2)  .2566(4)  .67138(18)  .0601(7) Uani d . 1 . . C
  H11 1.0241  .3193  .6846  .072 Uiso d R 1 . . H
  C12  .8295(2)  .3202(3)  .66695(14)  .0453(6) Uani d . 1 . . C
  H12  .8222  .4253  .6766  .054 Uiso d R 1 . . H
  C13  .5944(2)  .2742(3)  .80848(14)  .0390(5) Uani d . 1 . . C
  C14  .7948(2)  .2368(4)  .91523(16)  .0624(8) Uani d . 1 . . C
  H14A  .7622  .2040  .9662  .075 Uiso d R 1 . . H
  H14B  .8050  .3479  .9179  .075 Uiso d R 1 . . H
  C15  .9206(3)  .1632(4)  .9180(2)  .0801(10) Uani d . 1 . . C
  H15A  .9133  .0542  .9265  .096 Uiso d R 1 . . H
  H15B  .9854  .2053  .9669  .096 Uiso d R 1 . . H
  H15C  .9450  .1818  .8625  .096 Uiso d 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  .0484(10)  .0750(13)  .0580(10)  .0064(10)  .0089(8)  .0261(10)
  O2  .0555(10)  .0311(8)  .0464(9)  .0003(7)  .0212(7)  .0065(7)
  O3  .0754(12)  .0577(12)  .0380(9)  .0199(10)  .0141(8)  -.0055(8)
  O4  .0476(9)  .0545(11)  .0386(8)  .0086(8)  .0051(7)  -.0046(8)
  C1  .0414(12)  .0428(13)  .0395(11)  .0000(11)  .0056(9)  .0033(10)
  C2  .0441(12)  .0525(15)  .0317(10)  .0051(11)  .0087(9)  .0003(10)
  C3  .0394(11)  .0326(11)  .0303(9)  .0008(9)  .0091(8)  .0018(9)
  C4  .0406(11)  .0290(11)  .0358(10)  .0029(9)  .0123(8)  .0043(9)
  C5  .0446(12)  .0424(13)  .0470(12)  .0036(11)  .0195(10)  .0105(11)
  C6  .0374(11)  .0510(15)  .0599(14)  -.0016(11)  .0112(10)  .0162(12)
  C7  .0399(11)  .0393(12)  .0294(9)  .0024(10)  .0095(8)  .0021(9)
  C8  .0467(14)  .0420(14)  .0524(14)  .0045(11)  .0133(11)  -.0021(11)
  C9  .0625(17)  .0563(17)  .0704(17)  .0203(14)  .0225(14)  .0066(14)
  C10  .0468(16)  .089(2)  .0720(18)  .0200(16)  .0236(13)  .0129(17)
  C11  .0386(13)  .081(2)  .0603(16)  -.0006(14)  .0108(11)  .0135(15)
  C12  .0437(13)  .0490(14)  .0430(12)  -.0029(11)  .0095(10)  .0018(11)
  C13  .0512(13)  .0351(12)  .0347(10)  .0014(11)  .0178(9)  .0057(9)
  C14  .0608(15)  .079(2)  .0417(12)  .0063(15)  .0010(11)  -.0101(13)
  C15  .0594(18)  .104(3)  .0673(19)  .0023(19)  -.0042(14)  -.0031(18)
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 . 1.220(3) yes
  O2 C3 . 1.427(3) yes
  O2 H2 .  .82(3) ?
  O3 C13 . 1.203(3) yes
  O4 C13 . 1.337(3) yes
  O4 C14 . 1.447(3) ?
  C1 C2 . 1.496(3) yes
  C1 C6 . 1.497(3) yes
  C2 C3 . 1.549(3) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 C7 . 1.536(3) yes
  C3 C4 . 1.561(3) ?
  C4 C13 . 1.524(3) yes
  C4 C5 . 1.531(3) ?
  C4 H4 .  .9800 ?
  C5 C6 . 1.530(3) ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 C12 . 1.386(3) yes
  C7 C8 . 1.401(3) yes
  C8 C9 . 1.385(3) ?
  C8 H8 .  .9301 ?
  C9 C10 . 1.383(4) ?
  C9 H9 .  .9301 ?
  C10 C11 . 1.377(4) ?
  C10 H10 .  .9299 ?
  C11 C12 . 1.387(3) ?
  C11 H11 .  .9300 ?
  C12 H12 .  .9300 ?
  C14 C15 . 1.469(4) ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  C15 H15A .  .9600 ?
  C15 H15B .  .9600 ?
  C15 H15C .  .9599 ?