#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008843.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_2008843
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
(3S,3aR,6S,7aR)-3-{2-[(3R,3aS,6R,7aS)-6-Hydroxy-6-methyl-5-methyleneperhydro-
benzo[b]furan-3-yl]ethyl}-6-methyl-5-methyleneperhydrobenzo[b]furan-6-ol
;
loop_
_publ_author_name
  'Anthony R. J. Genge'
  'Raymond J. Boffey'
  'Jeremy D. Kilburn'
_chemical_formula_moiety  'C22 H34 O4'
_chemical_formula_sum  'C22 H34 O4'
_chemical_formula_weight  362.51
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  -z'
_cell_length_a  8.301(2)
_cell_length_b  9.287(2)
_cell_length_c  6.791(2)
_cell_angle_alpha  98.67(2)
_cell_angle_beta  100.73(2)
_cell_angle_gamma  70.49(2)
_cell_volume  482.6(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.247
_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
  O1 -0.21016(16) 0.97837(14) 0.07074(18) 0.0312(4) Uani d . 1 . . O
  O2 0.17009(16) 0.87423(14) 0.24420(17) 0.0302(4) Uani d . 1 . . O
  H2A 0.1765 0.9192 0.1489 0.044(3) Uiso calc R 1 . . H
  C1 -0.4214(2) 0.9300(2) 0.4863(2) 0.0255(5) Uani d . 1 . . C
  H1A -0.4474 0.8374 0.5075 0.0292(14) Uiso calc R 1 . . H
  H1B -0.3239 0.9403 0.5901 0.0292(14) Uiso calc R 1 . . H
  C2 -0.3668(2) 0.9084(2) 0.2792(3) 0.0249(4) Uani d . 1 . . C
  H2 -0.4655 0.8950 0.1769 0.0292(14) Uiso calc R 1 . . H
  C3 -0.3188(2) 1.0414(2) 0.2261(3) 0.0269(5) Uani d . 1 . . C
  H3A -0.4238 1.1236 0.1765 0.0292(14) Uiso calc R 1 . . H
  H3B -0.2558 1.0848 0.3457 0.0292(14) Uiso calc R 1 . . H
  C4 -0.2053(2) 0.77326(19) 0.2389(2) 0.0242(5) Uani d . 1 . . C
  H4 -0.2336 0.6749 0.2139 0.0292(14) Uiso calc R 1 . . H
  C5 -0.0532(2) 0.7621(2) 0.4097(3) 0.0251(4) Uani d . 1 . . C
  H5A -0.0481 0.8666 0.4592 0.0292(14) Uiso calc R 1 . . H
  H5B -0.0726 0.7170 0.5228 0.0292(14) Uiso calc R 1 . . H
  C6 0.1160(2) 0.6662(2) 0.3432(3) 0.0256(5) Uani d . 1 . . C
  C7 0.1586(2) 0.72460(19) 0.1688(3) 0.0259(5) Uani d . 1 . . C
  C8 0.0113(2) 0.7359(2) -0.0071(3) 0.0273(5) Uani d . 1 . . C
  H8A 0.0288 0.7927 -0.1093 0.0292(14) Uiso calc R 1 . . H
  H8B 0.0193 0.6308 -0.0699 0.0292(14) Uiso calc R 1 . . H
  C9 -0.1696(2) 0.8133(2) 0.0453(3) 0.0263(5) Uani d . 1 . . C
  H9 -0.2532 0.7865 -0.0687 0.0292(14) Uiso calc R 1 . . H
  C10 0.2160(3) 0.5426(2) 0.4304(3) 0.0390(5) Uani d . 1 . . C
  H10A 0.1815 0.5119 0.5389 0.0292(14) Uiso calc R 1 . . H
  H10B 0.3224 0.4843 0.3846 0.0292(14) Uiso calc R 1 . . H
  C11 0.3281(3) 0.6262(2) 0.0975(3) 0.0364(5) Uani d . 1 . . C
  H11A 0.3469 0.6708 -0.0148 0.044(3) Uiso calc R 1 . . H
  H11B 0.3234 0.5221 0.0529 0.044(3) Uiso calc R 1 . . H
  H11C 0.4232 0.6223 0.2085 0.044(3) 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 0.0365(8) 0.0305(8) 0.0286(7) -0.0038(6) 0.0165(6) 0.0099(5)
  O2 0.0423(8) 0.0300(7) 0.0246(7) -0.0174(6) 0.0090(6) 0.0035(5)
  C1 0.0275(10) 0.0335(10) 0.0200(9) -0.0138(8) 0.0056(7) 0.0039(8)
  C2 0.0247(10) 0.0322(10) 0.0191(9) -0.0102(8) 0.0041(7) 0.0020(7)
  C3 0.0279(10) 0.0319(10) 0.0208(9) -0.0056(8) 0.0088(8) 0.0050(8)
  C4 0.0300(10) 0.0263(10) 0.0197(9) -0.0125(8) 0.0065(8) 0.0008(7)
  C5 0.0325(10) 0.0274(10) 0.0192(9) -0.0114(8) 0.0066(8) 0.0056(7)
  C6 0.0291(10) 0.0257(10) 0.0240(10) -0.0111(8) 0.0032(8) 0.0032(8)
  C7 0.0304(10) 0.0241(10) 0.0259(10) -0.0100(8) 0.0094(8) 0.0007(8)
  C8 0.0353(11) 0.0287(10) 0.0209(9) -0.0112(8) 0.0112(8) 0.0002(7)
  C9 0.0291(10) 0.0317(11) 0.0194(9) -0.0105(8) 0.0051(7) 0.0026(8)
  C10 0.0390(12) 0.0374(12) 0.0432(12) -0.0075(10) 0.0121(10) 0.0152(10)
  C11 0.0345(11) 0.0393(12) 0.0352(11) -0.0070(9) 0.0140(9) 0.0028(9)
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 C3 . 1.444(2) ?
  O1 C9 . 1.446(2) ?
  O2 C7 . 1.435(2) ?
  O2 H2A . 0.8400 ?
  C1 C1 2_476 1.521(3) ?
  C1 C2 . 1.521(2) ?
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 C3 . 1.526(3) ?
  C2 C4 . 1.535(2) ?
  C2 H2 . 1.0000 ?
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C4 C9 . 1.524(2) ?
  C4 C5 . 1.535(2) ?
  C4 H4 . 1.0000 ?
  C5 C6 . 1.500(3) ?
  C5 H5A . 0.9900 ?
  C5 H5B . 0.9900 ?
  C6 C10 . 1.320(3) ?
  C6 C7 . 1.517(3) ?
  C7 C11 . 1.520(3) ?
  C7 C8 . 1.530(3) ?
  C8 C9 . 1.517(2) ?
  C8 H8A . 0.9900 ?
  C8 H8B . 0.9900 ?
  C9 H9 . 1.0000 ?
  C10 H10A . 0.9500 ?
  C10 H10B . 0.9500 ?
  C11 H11A . 0.9800 ?
  C11 H11B . 0.9800 ?
  C11 H11C . 0.9800 ?