#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011433.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_2011433
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1269
_journal_page_last  1270
_publ_section_title
;
(5S)-3-Oxo-4-oxa-endo-tricyclo[5.2.1.0^2,6^]dec-8-en-5-yl acetate
;
loop_
_publ_author_name
  'Ellis, Dianne D.'
  'Spek, Anthony L.'
_chemical_formula_moiety  'C11 H12 O4'
_chemical_formula_sum  'C11 H12 O4'
_chemical_formula_weight  208.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  7.4538(8)
_cell_length_b  7.5568(7)
_cell_length_c  17.6385(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  993.52(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.392
_diffrn_ambient_temperature  150(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
  C1  -.0254(2)  .3942(3)  .19351(10)  .0204(4) Uani d . 1 . . C
  H1  -.0448  .4530  .2437  .028(6) Uiso calc R 1 . . H
  C2  .1636(2)  .3264(2)  .18536(10)  .0218(4) Uani d . 1 . . C
  O3  .24164(16)  .39637(18)  .12243(7)  .0238(3) Uani d . 1 . . O
  C4  .1383(2)  .5390(2)  .09274(10)  .0215(4) Uani d . 1 . . C
  H4  .1340  .5360  .0361  .021(5) Uiso calc R 1 . . H
  C5  -.0487(2)  .5251(3)  .12713(10)  .0223(4) Uani d . 1 . . C
  H5  -.0901  .6431  .1460  .025(6) Uiso calc R 1 . . H
  C6  -.1972(3)  .4352(3)  .07829(11)  .0296(5) Uani d . 1 . . C
  H6  -.2570  .5127  .0399  .032(6) Uiso calc R 1 . . H
  C7  -.1257(3)  .2615(3)  .04904(11)  .0327(5) Uani d . 1 . . C
  H7  -.0962  .2358  -.0022  .043(6) Uiso calc R 1 . . H
  C8  -.1111(3)  .1514(3)  .10681(12)  .0298(5) Uani d . 1 . . C
  H8  -.0701  .0325  .1046  .051(8) Uiso calc R 1 . . H
  C9  -.1715(2)  .2492(3)  .17728(10)  .0239(4) Uani d . 1 . . C
  H9  -.2078  .1741  .2214  .029(6) Uiso calc R 1 . . H
  C10  -.3181(2)  .3680(3)  .14336(11)  .0286(5) Uani d . 1 . . C
  H10A  -.3565  .4635  .1782  .028(5) Uiso calc R 1 . . H
  H10B  -.4234  .3005  .1251  .031(6) Uiso calc R 1 . . H
  O11  .24175(19)  .2223(2)  .22411(9)  .0344(4) Uani d . 1 . . O
  O12  .21915(17)  .69783(17)  .11977(8)  .0246(3) Uani d . 1 . . O
  C13  .3743(3)  .7491(3)  .08444(10)  .0256(4) Uani d . 1 . . C
  C14  .4628(3)  .8931(3)  .12751(14)  .0427(6) Uani d . 1 . . C
  H14A  .5640  .9393  .0981  .072(10) Uiso calc R 1 . . H
  H14B  .5066  .8467  .1760  .095(12) Uiso calc R 1 . . H
  H14C  .3765  .9883  .1369  .084(11) Uiso calc R 1 . . H
  O15  .42704(19)  .68259(19)  .02715(8)  .0327(4) Uani d . 1 . . O
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  .0190(8)  .0225(9)  .0196(8)  -.0002(8)  .0002(7)  -.0019(8)
  C2  .0199(9)  .0205(9)  .0250(9)  -.0034(8)  -.0017(7)  -.0010(8)
  O3  .0183(6)  .0246(6)  .0283(7)  .0013(6)  .0036(6)  .0015(6)
  C4  .0194(8)  .0226(9)  .0223(8)  -.0008(8)  -.0023(7)  -.0005(8)
  C5  .0174(8)  .0228(9)  .0266(9)  .0014(7)  .0000(7)  .0006(8)
  C6  .0192(8)  .0407(12)  .0290(9)  -.0030(9)  -.0051(8)  .0063(9)
  C7  .0240(9)  .0486(13)  .0255(9)  -.0120(11)  .0001(8)  -.0130(9)
  C8  .0227(9)  .0279(10)  .0388(11)  -.0070(9)  .0028(9)  -.0112(9)
  C9  .0206(9)  .0249(9)  .0263(9)  -.0032(8)  .0015(7)  .0016(8)
  C10  .0185(9)  .0345(11)  .0328(10)  -.0021(8)  .0000(8)  -.0008(9)
  O11  .0248(7)  .0361(8)  .0423(8)  .0018(7)  -.0040(6)  .0139(7)
  O12  .0237(6)  .0242(7)  .0258(6)  -.0053(6)  .0034(6)  -.0016(6)
  C13  .0245(9)  .0226(9)  .0295(9)  -.0020(9)  -.0003(8)  .0053(8)
  C14  .0412(12)  .0395(12)  .0474(14)  -.0191(12)  .0071(11)  -.0049(11)
  O15  .0317(7)  .0349(8)  .0316(7)  -.0070(7)  .0097(6)  -.0016(7)
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 . 1.506(3) ?
  C1 C5 . 1.543(2) ?
  C1 C9 . 1.572(3) ?
  C1 H1 . 1.0000 ?
  C2 O11 . 1.194(2) y
  C2 O3 . 1.360(2) y
  O3 C4 . 1.425(2) y
  C4 O12 . 1.425(2) y
  C4 C5 . 1.524(3) ?
  C4 H4 . 1.0000 ?
  C5 C6 . 1.559(3) ?
  C5 H5 . 1.0000 ?
  C6 C7 . 1.507(3) ?
  C6 C10 . 1.545(3) ?
  C6 H6 . 1.0000 ?
  C7 C8 . 1.320(3) ?
  C7 H7 .  .9500 ?
  C8 C9 . 1.515(3) ?
  C8 H8 .  .9500 ?
  C9 C10 . 1.536(3) ?
  C9 H9 . 1.0000 ?
  C10 H10A .  .9900 ?
  C10 H10B .  .9900 ?
  O12 C13 . 1.369(2) y
  C13 O15 . 1.195(2) y
  C13 C14 . 1.482(3) ?
  C14 H14A .  .9800 ?
  C14 H14B .  .9800 ?
  C14 H14C .  .9800 ?