#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200148.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_2200148
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o269
_journal_page_last  o270
_publ_section_title
;
6,9-Methano-4-methyl-3a,4,5a,6,9,10-hexahydro-5-oxa-1H,3H-furano[3,4-c]-
isoindol-3-one
;
loop_
_publ_author_name
  'Tam, William'
  'Tranmer, Geoffrey K.'
  'Lough, Alan J.'
_chemical_formula_moiety  'C11 H13 N O3'
_chemical_formula_sum  'C11 H13 N O3'
_chemical_formula_iupac  'C11 H13 N O3'
_chemical_formula_weight  207.22
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
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'
  '-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  8.6209(2)
_cell_length_b  13.9266(4)
_cell_length_c  16.4518(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1975.20(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  200.0(10)
_exptl_crystal_density_diffrn  1.394
_diffrn_ambient_temperature  200.0(10)
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  .42641(12)  .21560(7)  .25844(6)  .0379(3) Uani d . 1 . . O
  C2  .42998(17)  .21490(10)  .34680(9)  .0343(3) Uani d . 1 . . C
  H2A  .4036  .2792  .3683  .041 Uiso calc R 1 . . H
  H2B  .5348  .1973  .3664  .041 Uiso calc R 1 . . H
  C3  .31026(15)  .14051(9)  .37541(8)  .0264(3) Uani d . 1 . . C
  C4  .36981(17)  .06066(10)  .43369(9)  .0326(3) Uani d . 1 . . C
  H4  .4805  .0707  .4499  .039 Uiso calc R 1 . . H
  O5  .34766(13)  -.02759(7)  .39064(6)  .0410(3) Uani d . 1 . . O
  N6  .37311(15)  -.00087(8)  .30506(7)  .0346(3) Uani d . 1 . . N
  C7  .27296(16)  .08517(9)  .29829(8)  .0279(3) Uani d . 1 . . C
  H7  .1603  .0694  .2925  .033 Uiso calc R 1 . . H
  C8  .33540(16)  .14473(10)  .22928(9)  .0315(3) Uani d . 1 . . C
  O9  .31496(14)  .13356(8)  .15766(6)  .0444(3) Uani d . 1 . . O
  C10  .3161(2)  -.08135(11)  .25727(11)  .0501(5) Uani d . 1 . . C
  H10A  .3860  -.1363  .2640  .075 Uiso calc R 1 . . H
  H10B  .3120  -.0630  .1998  .075 Uiso calc R 1 . . H
  H10C  .2119  -.0989  .2759  .075 Uiso calc R 1 . . H
  C11  .17081(16)  .18313(10)  .42348(9)  .0311(3) Uani d . 1 . . C
  H11  .0957  .2226  .3914  .037 Uiso calc R 1 . . H
  C12  .24296(18)  .23170(11)  .49703(9)  .0390(4) Uani d . 1 . . C
  H12  .2493  .2989  .5063  .047 Uiso calc R 1 . . H
  C13  .29541(19)  .16331(12)  .54587(10)  .0422(4) Uani d . 1 . . C
  H13  .3469  .1727  .5963  .051 Uiso calc R 1 . . H
  C14  .25840(18)  .06717(11)  .50672(9)  .0375(4) Uani d . 1 . . C
  H14  .2559  .0103  .5438  .045 Uiso calc R 1 . . H
  C15  .10526(17)  .09220(10)  .46336(9)  .0352(3) Uani d . 1 . . C
  H15A  .0733  .0430  .4233  .042 Uiso calc R 1 . . H
  H15B  .0194  .1058  .5016  .042 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  .0441(6)  .0356(5)  .0339(6)  -.0082(5)  .0081(4)  .0037(4)
  C2  .0331(7)  .0365(7)  .0334(8)  -.0068(6)  .0029(6)  .0008(6)
  C3  .0233(6)  .0271(7)  .0287(7)  .0010(5)  -.0004(5)  .0030(5)
  C4  .0328(7)  .0332(7)  .0318(8)  .0050(6)  -.0014(6)  .0049(6)
  O5  .0554(7)  .0298(5)  .0378(6)  .0087(5)  .0039(5)  .0079(4)
  N6  .0418(7)  .0280(6)  .0339(7)  .0062(5)  .0028(5)  .0020(5)
  C7  .0258(7)  .0281(6)  .0298(7)  .0013(5)  .0001(5)  .0022(5)
  C8  .0306(7)  .0328(7)  .0311(8)  .0046(6)  .0023(6)  .0036(6)
  O9  .0509(7)  .0535(7)  .0289(6)  .0025(5)  .0021(5)  .0041(5)
  C10  .0671(12)  .0321(8)  .0513(11)  .0009(8)  .0029(9)  -.0066(7)
  C11  .0273(7)  .0301(7)  .0358(8)  .0028(5)  .0037(6)  .0015(6)
  C12  .0403(8)  .0389(8)  .0378(8)  -.0051(7)  .0104(6)  -.0073(7)
  C13  .0408(8)  .0557(10)  .0301(8)  -.0050(7)  .0031(6)  -.0040(7)
  C14  .0402(8)  .0416(8)  .0307(8)  .0000(7)  .0034(6)  .0086(6)
  C15  .0311(7)  .0381(8)  .0365(8)  -.0029(6)  .0064(6)  .0038(6)
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 C8 . 1.3490(18) y
  O1 C2 . 1.4541(18) y
  C2 C3 . 1.5363(18) y
  C2 H2A .  .99 ?
  C2 H2B .  .99 ?
  C3 C7 . 1.5190(19) y
  C3 C4 . 1.5555(18) y
  C3 C11 . 1.5566(18) y
  C4 O5 . 1.4314(17) y
  C4 C14 . 1.541(2) y
  C4 H4 . 1.00 ?
  O5 N6 . 1.4726(15) y
  N6 C10 . 1.454(2) y
  N6 C7 . 1.4811(17) y
  C7 C8 . 1.5055(18) y
  C7 H7 . 1.00 ?
  C8 O9 . 1.2016(17) y
  C10 H10A .  .98 ?
  C10 H10B .  .98 ?
  C10 H10C .  .98 ?
  C11 C12 . 1.519(2) y
  C11 C15 . 1.5341(19) y
  C11 H11 . 1.00 ?
  C12 C13 . 1.326(2) y
  C12 H12 .  .95 ?
  C13 C14 . 1.520(2) y
  C13 H13 .  .95 ?
  C14 C15 . 1.540(2) y
  C14 H14 . 1.00 ?
  C15 H15A .  .99 ?
  C15 H15B .  .99 ?