#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008516.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_2008516
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  772
_journal_page_last  774
_publ_section_title
;
2-Ethyl-2-(3-oxobutyl)cycloheptane-1,3-dione
;
loop_
_publ_author_name
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Desikan Rajagopal'
  'Sambasivam Swaminathan'
_chemical_formula_sum  'C13 H20 O3'
_chemical_formula_weight  224.29
_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, 1/2-y, z+1/2'
_cell_length_a  11.9991(2)
_cell_length_b  9.0405(2)
_cell_length_c  12.0566(2)
_cell_angle_alpha  90.00
_cell_angle_beta  99.4720(10)
_cell_angle_gamma  90.00
_cell_volume  1290.04(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.155
_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  .37483(10)  .07728(13)  .41778(10)  .0618(4) Uani d . 1 . . O
  O2  .19856(12)  -.14264(14)  .68713(11)  .0724(4) Uani d . 1 . . O
  O3  -.04852(11)  -.19854(19)  .31273(15)  .0872(5) Uani d . 1 . . O
  C1  .26666(12)  -.08444(15)  .51606(12)  .0403(3) Uani d . 1 . . C
  C2  .31125(12)  .06646(16)  .48581(12)  .0428(4) Uani d . 1 . . C
  C3  .27482(16)  .20061(18)  .54357(16)  .0575(4) Uani d . 1 . . C
  H3A  .2014  .1825  .5645  .069 Uiso calc R 1 . . H
  H3B  .2676  .2837  .4920  .069 Uiso calc R 1 . . H
  C4  .35950(18)  .2394(2)  .64878(17)  .0701(5) Uani d . 1 . . C
  H4A  .4347  .2426  .6291  .084 Uiso calc R 1 . . H
  H4B  .3423  .3374  .6739  .084 Uiso calc R 1 . . H
  C5  .35978(17)  .1315(2)  .74526(16)  .0666(5) Uani d . 1 . . C
  H5A  .2880  .1386  .7719  .080 Uiso calc R 1 . . H
  H5B  .4185  .1604  .8066  .080 Uiso calc R 1 . . H
  C6  .37893(15)  -.0287(2)  .71484(14)  .0570(4) Uani d . 1 . . C
  H6A  .4417  -.0344  .6736  .068 Uiso calc R 1 . . H
  H6B  .3980  -.0868  .7830  .068 Uiso calc R 1 . . H
  C7  .27425(14)  -.09097(16)  .64412(13)  .0472(4) Uani d . 1 . . C
  C8  .14328(12)  -.09911(19)  .45746(14)  .0505(4) Uani d . 1 . . C
  H8A  .1181  -.1994  .4678  .061 Uiso calc R 1 . . H
  H8B  .0969  -.0332  .4941  .061 Uiso calc R 1 . . H
  C9  .12372(13)  -.06463(19)  .33274(14)  .0529(4) Uani d . 1 . . C
  H9A  .1263  .0418  .3232  .063 Uiso calc R 1 . . H
  H9B  .1850  -.1071  .2999  .063 Uiso calc R 1 . . H
  C10  .01390(14)  -.12104(19)  .26939(16)  .0572(5) Uani d . 1 . . C
  C11  -.01220(19)  -.0788(3)  .14779(18)  .0863(7) Uani d . 1 . . C
  H11A  -.0601  -.1525  .1072  .129 Uiso calc R 1 . . H
  H11B  .0568  -.0719  .1176  .129 Uiso calc R 1 . . H
  H11C  -.0501  .0151  .1406  .129 Uiso calc R 1 . . H
  C12  .34282(14)  -.20879(18)  .48188(14)  .0525(4) Uani d . 1 . . C
  H12B  .3366  -.2084  .4006  .063 Uiso calc R 1 . . H
  H12C  .4207  -.1859  .5130  .063 Uiso calc R 1 . . H
  C13  .3168(2)  -.3629(2)  .5188(2)  .0897(7) Uani d . 1 . . C
  H13A  .3707  -.4312  .4973  .135 Uiso calc R 1 . . H
  H13B  .2421  -.3906  .4835  .135 Uiso calc R 1 . . H
  H13C  .3211  -.3647  .5990  .135 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  .0574(7)  .0774(8)  .0555(7)  -.0135(6)  .0234(6)  .0101(6)
  O2  .0827(9)  .0827(9)  .0577(8)  -.0251(7)  .0285(7)  .0086(6)
  O3  .0480(8)  .1012(11)  .1093(12)  -.0209(7)  .0041(7)  -.0038(9)
  C1  .0357(7)  .0449(7)  .0414(8)  -.0017(6)  .0101(6)  .0015(6)
  C2  .0367(7)  .0506(9)  .0404(8)  -.0045(6)  .0043(6)  .0073(6)
  C3  .0625(10)  .0442(8)  .0670(11)  .0003(7)  .0146(8)  .0078(7)
  C4  .0786(13)  .0567(10)  .0751(13)  -.0134(9)  .0133(10)  -.0152(9)
  C5  .0664(11)  .0754(12)  .0565(11)  -.0065(9)  .0056(9)  -.0190(9)
  C6  .0547(10)  .0706(11)  .0440(9)  .0069(8)  .0033(7)  .0023(7)
  C7  .0530(9)  .0445(8)  .0460(8)  .0000(7)  .0138(7)  .0057(6)
  C8  .0360(8)  .0612(9)  .0553(10)  -.0079(7)  .0109(7)  -.0008(7)
  C9  .0403(8)  .0606(10)  .0562(10)  -.0053(7)  .0031(7)  -.0015(7)
  C10  .0410(9)  .0577(10)  .0700(12)  .0057(8)  .0003(8)  -.0125(8)
  C11  .0685(13)  .1030(17)  .0766(15)  .0060(12)  -.0199(11)  -.0117(12)
  C12  .0492(9)  .0539(9)  .0548(9)  .0052(7)  .0096(7)  -.0051(7)
  C13  .1046(18)  .0490(11)  .120(2)  .0076(11)  .0312(16)  -.0025(11)
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 C2 . 1.213(2) yes
  O2 C7 . 1.211(2) yes
  O3 C10 . 1.206(2) yes
  C1 C2 . 1.531(2) yes
  C1 C7 . 1.533(2) yes
  C1 C8 . 1.538(2) ?
  C1 C12 . 1.547(2) ?
  C2 C3 . 1.499(2) yes
  C3 C4 . 1.530(3) yes
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 C5 . 1.518(3) yes
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C6 . 1.521(3) yes
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C6 C7 . 1.506(2) yes
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C8 C9 . 1.516(2) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.500(2) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 C11 . 1.497(3) ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
  C12 C13 . 1.510(2) ?
  C12 H12B .  .9700 ?
  C12 H12C .  .9700 ?
  C13 H13A .  .9600 ?
  C13 H13B .  .9600 ?
  C13 H13C .  .9600 ?