#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007443.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_2007443
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1011
_journal_page_last  1013
_publ_section_title
;
9-Methyl-8,11,12-trioxatricyclo[7.2.1.0^2,7^]dodeca-2,4,6-trien-10-one
;
loop_
_publ_author_name
  'Eilers, Frank'
  'Bach, Thorsten'
  'Fr\"ohlich, Roland'
_chemical_formula_moiety  'C10 H8 O4'
_chemical_formula_sum  'C10 H8 O4'
_chemical_formula_weight  192.16
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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'
_cell_length_a  5.8380(10)
_cell_length_b  7.2310(10)
_cell_length_c  20.5480(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  867.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  1.471
_diffrn_ambient_temperature  223(2)
_refine_ls_R_factor_obs  .031
_refine_ls_wR_factor_obs  .090
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1 1.1406(3) 1.0338(2)  .80369(8)  .0307(4) Uani d . 1 . C
  C2 1.0376(3) 1.0004(3)  .74463(9)  .0372(4) Uani d . 1 . C
  H2  .8937(3)  .9425(3)  .74253(9)  .045 Uiso calc R 1 . H
  C3 1.1500(4) 1.0538(3)  .68827(9)  .0440(5) Uani d . 1 . C
  H3 1.0798(4) 1.0339(3)  .64770(9)  .053 Uiso calc R 1 . H
  C4 1.3644(4) 1.1362(3)  .69079(10)  .0444(5) Uani d . 1 . C
  H4 1.4392(4) 1.1709(3)  .65218(10)  .053 Uiso calc R 1 . H
  C5 1.4673(4) 1.1669(3)  .75034(10)  .0386(4) Uani d . 1 . C
  H5 1.6125(4) 1.2228(3)  .75228(10)  .046 Uiso calc R 1 . H
  C6 1.3572(3) 1.1155(3)  .80712(9)  .0322(4) Uani d . 1 . C
  O7 1.0268(2)  .9817(2)  .85995(6)  .0393(4) Uani d . 1 . O
  C8 1.1450(4) 1.0199(3)  .91985(9)  .0400(5) Uani d . 1 . C
  O8 1.3813(3)  .9872(2)  .91259(7)  .0427(4) Uani d . 1 . O
  C9 1.1400(4) 1.2310(3)  .92953(8)  .0425(5) Uani d . 1 . C
  O9  .9928(4) 1.3241(2)  .95272(7)  .0589(5) Uani d . 1 . O
  O10 1.3361(3) 1.2977(2)  .90417(7)  .0448(4) Uani d . 1 . O
  C10 1.4498(4) 1.1406(3)  .87410(9)  .0404(5) Uani d . 1 . C
  H10 1.6183(4) 1.1557(3)  .87385(9)  .048 Uiso calc R 1 . H
  C11 1.0404(5)  .9073(4)  .97256(11)  .0576(7) Uani d . 1 . C
  H11A 1.121(2)  .931(2)  1.0131(2)  .086 Uiso calc R 1 . H
  H11B 1.052(3)  .7772(4)  .9616(5)  .086 Uiso calc R 1 . H
  H11C  .8804(11)  .941(2)  .9774(7)  .086 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
  C1  .0298(8)  .0291(8)  .0333(8)  .0007(8)  .0027(7)  -.0015(7)
  C2  .0374(10)  .0329(9)  .0414(9)  .0008(9)  -.0045(9)  -.0054(8)
  C3  .0644(13)  .0353(10)  .0323(9)  .0053(11)  -.0069(10)  -.0040(8)
  C4  .0593(13)  .0367(10)  .0371(9)  .0041(11)  .0137(10)  .0005(8)
  C5  .0346(10)  .0332(9)  .0479(10)  .0013(8)  .0084(9)  -.0012(8)
  C6  .0288(8)  .0314(9)  .0362(9)  .0022(8)  -.0005(8)  -.0029(7)
  O7  .0355(7)  .0471(8)  .0354(6)  -.0055(7)  .0049(5)  -.0003(6)
  C8  .0460(10)  .0416(11)  .0323(10)  .0038(10)  .0006(9)  .0022(8)
  O8  .0434(8)  .0443(8)  .0403(7)  .0085(8)  -.0065(6)  .0020(6)
  C9  .0585(12)  .0437(11)  .0252(8)  .0069(12)  -.0009(9)  .0004(8)
  O9  .0827(13)  .0544(9)  .0396(7)  .0232(11)  .0131(9)  .0010(7)
  O10  .0561(9)  .0406(7)  .0378(7)  -.0049(7)  -.0049(7)  -.0075(6)
  C10  .0350(9)  .0448(11)  .0414(10)  -.0014(9)  -.0053(8)  -.0033(9)
  C11  .077(2)  .0530(13)  .0431(11)  .0065(15)  .0123(12)  .0123(10)
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
  C1 C2 . 1.376(3) ?
  C1 O7 . 1.386(2) yes
  C1 C6 . 1.397(3) yes
  C2 C3 . 1.386(3) ?
  C3 C4 . 1.387(3) ?
  C4 C5 . 1.381(3) ?
  C5 C6 . 1.383(3) ?
  C6 C10 . 1.490(3) yes
  O7 C8 . 1.438(2) yes
  C8 O8 . 1.407(3) yes
  C8 C11 . 1.486(3) ?
  C8 C9 . 1.539(3) yes
  O8 C10 . 1.420(3) yes
  C9 O9 . 1.191(3) yes
  C9 O10 . 1.347(3) yes
  O10 C10 . 1.454(3) yes