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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013145.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_2013145
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o57
_journal_page_last  o59
_publ_section_title
;
Two new heterocyclic [3.3.3.0^1,5^] propellanoid compounds:
2,8-dioxatricyclo[3.3.3.0^1,5^]undecane-3,7-dione and a related dimer
;
loop_
_publ_author_name
  'Tsao, Jonglin F.'
  'Faruqi, Sana R.'
  'Thompson, Hugh W.'
  'Lalancette, Roger A.'
_chemical_formula_moiety  'C18 H22 O7'
_chemical_formula_sum  'C18 H22 O7'
_chemical_formula_weight  350.36
_chemical_melting_point  465
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'F d d 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x+1/4, -y+1/4, z+1/4'
  '-x+1/4, y+1/4, z+1/4'
  'x, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  'x+1/4, -y+3/4, z+3/4'
  '-x+1/4, y+3/4, z+3/4'
  'x+1/2, y, z+1/2'
  '-x+1/2, -y, z+1/2'
  'x+3/4, -y+1/4, z+3/4'
  '-x+3/4, y+1/4, z+3/4'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  'x+3/4, -y+3/4, z+1/4'
  '-x+3/4, y+3/4, z+1/4'
_cell_length_a  11.571(5)
_cell_length_b  27.069(10)
_cell_length_c  10.754(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3368(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.382
_diffrn_ambient_temperature  296(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
  O2 0.6380(3) 0.35079(12) 0.5720(3) 0.0636(10) Uani d . 1 . . O
  O3 0.7379(3) 0.36642(13) 0.7441(4) 0.0851(13) Uani d . 1 . . O
  O7 0.7500 0.2500 0.5725(4) 0.0586(13) Uani d S 1 . . O
  O8 0.6108(3) 0.28387(14) 0.4388(3) 0.0679(11) Uani d . 1 . . O
  C1 0.5562(5) 0.31514(18) 0.5266(5) 0.0539(13) Uani d . 1 . . C
  C3 0.6640(5) 0.34280(19) 0.6933(5) 0.0582(15) Uani d . 1 . . C
  C4 0.5898(4) 0.30279(16) 0.7460(4) 0.0560(13) Uani d . 1 . . C
  C5 0.5182(4) 0.28239(17) 0.6385(5) 0.0517(13) Uani d . 1 . . C
  C6 0.5524(5) 0.23048(18) 0.5958(5) 0.0632(16) Uani d . 1 . . C
  C7 0.6472(5) 0.24046(18) 0.5046(6) 0.0662(15) Uani d . 1 . . C
  C9 0.4486(4) 0.3397(2) 0.4729(6) 0.0738(18) Uani d . 1 . . C
  C10 0.3504(5) 0.3049(2) 0.5156(6) 0.0795(18) Uani d . 1 . . C
  C11 0.3872(5) 0.2900(2) 0.6461(5) 0.0710(17) Uani d . 1 . . C
  H4A 0.5397 0.3159 0.8104 0.067 Uiso calc R 1 . . H
  H4B 0.6373 0.2769 0.7820 0.067 Uiso calc R 1 . . H
  H6A 0.5799 0.2107 0.6650 0.076 Uiso calc R 1 . . H
  H6B 0.4880 0.2137 0.5565 0.076 Uiso calc R 1 . . H
  H7B 0.6575 0.2125 0.4477 0.079 Uiso calc R 1 . . H
  H9A 0.4525 0.3415 0.3830 0.089 Uiso calc R 1 . . H
  H9B 0.4383 0.3727 0.5063 0.089 Uiso calc R 1 . . H
  H10A 0.2767 0.3220 0.5169 0.095 Uiso calc R 1 . . H
  H10B 0.3445 0.2763 0.4616 0.095 Uiso calc R 1 . . H
  H11A 0.3489 0.2597 0.6712 0.085 Uiso calc R 1 . . H
  H11B 0.3684 0.3157 0.7055 0.085 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
  O2 0.068(2) 0.054(2) 0.069(3) -0.0108(19) -0.014(2) 0.012(2)
  O3 0.086(3) 0.078(3) 0.092(3) -0.023(2) -0.028(3) -0.014(2)
  O7 0.059(3) 0.068(3) 0.049(3) 0.008(3) 0.000 0.000
  O8 0.075(3) 0.082(3) 0.047(2) 0.011(2) -0.003(2) 0.001(2)
  C1 0.061(3) 0.050(3) 0.051(3) 0.001(3) -0.012(3) 0.002(3)
  C3 0.062(4) 0.056(4) 0.057(4) 0.007(3) -0.010(3) -0.006(3)
  C4 0.066(3) 0.051(3) 0.051(3) -0.003(3) 0.000(3) -0.001(3)
  C5 0.055(3) 0.045(3) 0.056(3) -0.006(3) 0.001(3) -0.003(3)
  C6 0.070(4) 0.055(4) 0.065(4) -0.005(3) -0.005(3) -0.002(3)
  C7 0.085(4) 0.054(3) 0.060(4) 0.012(3) -0.010(4) -0.013(3)
  C9 0.068(4) 0.075(4) 0.079(5) 0.003(3) -0.017(4) 0.008(3)
  C10 0.065(4) 0.089(4) 0.085(5) 0.007(3) -0.022(4) -0.015(4)
  C11 0.067(4) 0.072(4) 0.074(4) -0.007(3) 0.009(4) -0.016(3)
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
  O2 C3 . 1.356(6) ?
  O2 C1 . 1.437(6) ?
  O3 C3 . 1.199(5) ?
  O7 C7 . 1.419(5) ?
  O7 C7 14_655 1.419(5) ?
  O8 C1 . 1.417(6) ?
  O8 C7 . 1.435(6) ?
  C1 C9 . 1.525(6) ?
  C1 C5 . 1.558(7) ?
  C3 C4 . 1.494(6) ?
  C4 C5 . 1.526(6) ?
  C5 C6 . 1.531(6) ?
  C5 C11 . 1.531(6) ?
  C6 C7 . 1.496(7) ?
  C9 C10 . 1.545(7) ?
  C10 C11 . 1.521(7) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 H7B . 0.9800 ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
_cod_database_code 2013145