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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2202944.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_2202944
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o926
_journal_page_last  o928
_publ_section_title
;
(1RS,4RS)-1-Methoxy-spiro[bicyclo[2.2.2]oct-5-ene-2,2'-[1',3']dithiolane](
;
loop_
_publ_author_name
  'G\"ultekin, Zeynep'
  'Adams, Harry'
  'H\"okelek*, Tuncer'
_chemical_formula_moiety  'C11 H16 O S2'
_chemical_formula_sum  'C11 H16 O S2'
_chemical_formula_weight  228.36
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.748(4)
_cell_length_b  7.870(4)
_cell_length_c  11.474(7)
_cell_angle_alpha  99.23(4)
_cell_angle_beta  103.00(5)
_cell_angle_gamma  102.69(3)
_cell_volume  564.9(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.342
_diffrn_ambient_temperature  293(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
  H41 -0.307(9) 0.320(8) 0.268(5) 0.14(2) Uiso d . 1 . . H
  H31 0.103(6) 0.526(4) 0.241(3) 0.063(10) Uiso d . 1 . . H
  H61 -0.334(5) 0.734(4) 0.101(3) 0.054(9) Uiso d . 1 . . H
  H62 -0.253(8) 0.582(7) 0.036(5) 0.120(16) Uiso d . 1 . . H
  H51 -0.516(9) 0.458(7) 0.197(5) 0.128(18) Uiso d . 1 . . H
  S1 0.14523(13) 0.75242(11) 0.10461(7) 0.0537(3) Uani d . 1 . . S
  S2 -0.02942(15) 1.01505(11) 0.22952(10) 0.0674(4) Uani d . 1 . . S
  O1 0.2272(3) 0.8104(3) 0.38379(19) 0.0608(6) Uani d . 1 . . O
  C2 -0.0373(4) 0.7751(3) 0.1983(2) 0.0386(6) Uani d . 1 . . C
  C1 0.0184(4) 0.7118(3) 0.3202(2) 0.0408(6) Uani d . 1 . . C
  C4 -0.2288(6) 0.4076(5) 0.2180(4) 0.0676(10) Uani d . 1 . . C
  C11 -0.3429(5) 0.6548(5) 0.3202(3) 0.0655(9) Uani d . 1 . . C
  H11A -0.4261 0.7395 0.3068 0.079 Uiso calc R 1 . . H
  H11B -0.4031 0.5800 0.3697 0.079 Uiso calc R 1 . . H
  C3 -0.0032(5) 0.5118(4) 0.2862(3) 0.0552(8) Uani d . 1 . . C
  C5 -0.3623(5) 0.5404(5) 0.1995(3) 0.0597(9) Uani d . 1 . . C
  C6 -0.2620(5) 0.6598(5) 0.1219(3) 0.0588(9) Uani d . 1 . . C
  C7 0.3251(6) 0.9731(5) 0.1657(4) 0.0767(11) Uani d . 1 . . C
  H7A 0.4237 0.9746 0.2420 0.092 Uiso calc R 1 . . H
  H7B 0.4048 1.0042 0.1081 0.092 Uiso calc R 1 . . H
  C9 0.2998(6) 0.7914(5) 0.5060(3) 0.0674(10) Uani d . 1 . . C
  H9A 0.4429 0.8625 0.5407 0.101 Uiso calc R 1 . . H
  H9B 0.2935 0.6683 0.5057 0.101 Uiso calc R 1 . . H
  H9C 0.2122 0.8306 0.5541 0.101 Uiso calc R 1 . . H
  C8 0.2045(6) 1.1028(5) 0.1873(5) 0.0822(12) Uani d . 1 . . C
  H8A 0.1663 1.1467 0.1133 0.099 Uiso calc R 1 . . H
  H8B 0.2939 1.2035 0.2518 0.099 Uiso calc R 1 . . H
  C10 -0.1484(4) 0.7441(4) 0.3825(3) 0.0508(7) Uani d . 1 . . C
  H10A -0.1179 0.7120 0.4615 0.061 Uiso calc R 1 . . H
  H10B -0.1399 0.8707 0.3974 0.061 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
  S1 0.0521(5) 0.0628(5) 0.0466(4) 0.0145(4) 0.0171(3) 0.0089(3)
  S2 0.0737(6) 0.0474(5) 0.0923(7) 0.0230(4) 0.0369(5) 0.0175(4)
  O1 0.0430(13) 0.0799(15) 0.0403(10) -0.0090(10) -0.0036(9) 0.0158(10)
  C2 0.0326(14) 0.0447(13) 0.0353(12) 0.0104(11) 0.0044(11) 0.0065(11)
  C1 0.0274(13) 0.0508(14) 0.0359(13) 0.0056(11) -0.0008(11) 0.0060(11)
  C4 0.071(2) 0.0519(17) 0.064(2) 0.0037(16) 0.0072(18) 0.0001(16)
  C11 0.0481(19) 0.088(2) 0.070(2) 0.0251(17) 0.0239(16) 0.0225(19)
  C3 0.0444(18) 0.0631(19) 0.0613(18) 0.0217(14) 0.0108(15) 0.0179(15)
  C5 0.0381(17) 0.069(2) 0.0549(17) -0.0026(14) 0.0025(14) 0.0035(15)
  C6 0.0398(18) 0.0579(18) 0.0588(19) 0.0077(14) -0.0142(15) 0.0036(15)
  C7 0.060(2) 0.067(2) 0.096(3) -0.0007(17) 0.030(2) 0.0106(19)
  C9 0.061(2) 0.090(2) 0.0336(14) 0.0000(18) -0.0036(14) 0.0126(16)
  C8 0.068(3) 0.064(2) 0.094(3) 0.0073(18) -0.004(2) 0.011(2)
  C10 0.0422(17) 0.0527(16) 0.0507(16) 0.0089(13) 0.0088(13) 0.0028(14)
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
  S1 C7 . 1.811(4) yes
  S1 C2 . 1.826(3) yes
  S2 C8 . 1.782(5) yes
  S2 C2 . 1.852(3) yes
  O1 C1 . 1.412(3) yes
  O1 C9 . 1.421(4) yes
  C2 C1 . 1.554(4) yes
  C2 C6 . 1.560(4) yes
  C1 C10 . 1.507(4) yes
  C1 C3 . 1.526(4) yes
  C4 C3 . 1.521(5) yes
  C4 C5 . 1.532(5) yes
  C4 H41 . 1.09(7) ?
  C11 C10 . 1.319(4) yes
  C11 C5 . 1.488(5) yes
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C3 H31 . 0.97(4) ?
  C5 C6 . 1.547(6) yes
  C5 H51 . 1.09(6) ?
  C6 H61 . 0.87(4) ?
  C6 H62 . 1.09(5) ?
  C7 C8 . 1.462(6) yes
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?