data_2006883
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1963
_journal_page_last  1966
_publ_section_title
;
cis-anti-cis-Tricyclo[6.4.0.0^2,7^]dodecane-3,12-dione and
cis-anti-cis-Tricyclo[6.4.0.0^2,7^]dodecane-3,9-dione
;
loop_
_publ_author_name
  'Angela Taylor'
  'Edmund J. Eisenbraun'
  'Clinton E. Browne'
  'Elizabeth M. Holt'
_chemical_formula_moiety  'C12 H16 O2'
_chemical_formula_sum  'C12 H16 O2'
_chemical_formula_weight  192.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.342(3)
_cell_length_b  5.661(3)
_cell_length_c  10.553(4)
_cell_angle_alpha  90.0
_cell_angle_beta  93.230(10)
_cell_angle_gamma  90.0
_cell_volume  497.6(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.283
_diffrn_ambient_temperature  298
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
  O1  .1073(3)  -.3596(5)  .7251(2)  .1023(10) Uani d . 1 . .
  C1  .2585(4)  .0341(7)  .4263(3)  .0806(11) Uani d . 1 . .
  H1A  .2568  .0799  .3386  .080 Uiso d R 1 . .
  H1B  .3462  .1148  .4703  .080 Uiso d R 1 . .
  C2  .2880(3)  -.2254(6)  .4374(2)  .0708(10) Uani d . 1 . .
  H2A  .3847  -.2672  .3976  .080 Uiso d R 1 . .
  H2B  .2001  -.3074  .3944  .080 Uiso d R 1 . .
  C3  .2979(3)  -.2969(6)  .5753(2)  .0617(9) Uani d . 1 . .
  H3A  .3868  -.2168  .6181  .080 Uiso d R 1 . .
  H3B  .3168  -.4638  .5817  .080 Uiso d R 1 . .
  C4  .1506(3)  -.2401(5)  .6387(2)  .0580(9) Uani d . 1 . .
  C4'  .0530(3)  -.0342(5)  .5943(2)  .0527(8) Uani d . 1 . .
  H4'A  .0299  .0669  .6639  .080 Uiso d R 1 . .
  C4"  .1044(3)  .1057(5)  .4801(2)  .0570(8) Uani d . 1 . .
  H4"A  .1030  .2724  .4968  .080 Uiso d R 1 . .
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  .0889(17)  .132(2)  .0880(15)  .0255(16)  .0238(13)  .0574(16)
  C1  .0562(19)  .113(3)  .073(2)  -.015(2)  .0055(16)  .030(2)
  C2  .0541(17)  .108(3)  .0512(16)  .005(2)  .0084(13)  -.0069(18)
  C3  .0521(16)  .075(2)  .0577(16)  .0023(17)  -.0026(13)  -.0065(15)
  C4  .0533(16)  .075(2)  .0451(14)  -.0013(17)  -.0003(13)  .0043(15)
  C4'  .0504(16)  .0661(19)  .0413(13)  .0022(15)  .0000(12)  -.0032(13)
  C4"  .0484(16)  .064(2)  .0575(16)  -.0103(15)  -.0051(13)  .0079(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 C4 . 1.207(3) yes
  C1 C4" . 1.490(4) yes
  C1 C2 . 1.493(4) yes
  C2 C3 . 1.508(4) yes
  C3 C4 . 1.467(4) yes
  C4 C4' . 1.483(4) yes
  C4' C4" . 1.524(3) yes
  C4' C4" 3_556 1.545(3) yes
  C4" C4' 3_556 1.545(3) yes