#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006424.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_2006424
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_publ_section_title
;
5,11-Dioxa-4-thiatricyclo[6.2.1.0^3,8^]undec-9-ene 4,4-Dioxide
;
loop_
_publ_author_name
 'Ferguson, George'
 'Schwan, Adrian L.'
 'Kalin, Mark L.'
 'Snelgrove, Jennifer L.'
_chemical_formula_moiety  'C8 H10 O4 S'
_chemical_formula_sum  'C8 H10 O4 S'
_chemical_formula_weight  202.22
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, z'
 'x, -y+1/2, z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, -z'
 '-x, y-1/2, -z-1/2'
 'x-1/2, y, -z-1/2'
_cell_length_a  12.015(3)
_cell_length_b  9.8464(15)
_cell_length_c  14.912(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1764.2(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.523
_diffrn_ambient_temperature  294.0(10)
_refine_ls_wR_factor_obs   .1128
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  .2354(3)  .4684(4)  -.0771(2)  .0552(10) Uani d . 1 . . C
 C2  .3346(3)  .3979(4)  -.0307(2)  .0535(9) Uani d . 1 . . C
 C3  .2775(2)  .3390(3)  .05309(19)  .0386(8) Uani d . 1 . . C
 S4  .33452(7)  .40708(9)  .15321(6)  .0457(3) Uani d . 1 . . S
 O5  .2366(2)  .3894(2)  .22115(13)  .0541(6) Uani d . 1 . . O
 C6  .1340(3)  .4618(4)  .1979(2)  .0578(10) Uani d . 1 . . C
 C7  .0804(3)  .3911(4)  .1199(2)  .0501(9) Uani d . 1 . . C
 C8  .1538(3)  .3854(3)  .0380(2)  .0388(7) Uani d . 1 . . C
 C9  .1138(3)  .3037(4)  -.0410(3)  .0567(10) Uani d . 1 . . C
 C10  .1615(4)  .3565(4)  -.1115(2)  .0621(11) Uani d . 1 . . C
 O11  .17195(18)  .5163(2)  -.00152(14)  .0438(6) Uani d . 1 . . O
 O41  .3578(2)  .5477(2)  .14280(18)  .0642(8) Uani d . 1 . . O
 O42  .4202(2)  .3210(3)  .18595(18)  .0739(8) Uani d . 1 . . O
 H1  .2554  .5379  -.1213  .066 Uiso calc R 1 . . H
 H2A  .3661  .3270  -.0680  .064 Uiso calc R 1 . . H
 H2B  .3924  .4624  -.0148  .064 Uiso calc R 1 . . H
 H3  .2827  .2397  .0533  .046 Uiso calc R 1 . . H
 H6A  .1510  .5551  .1821  .069 Uiso calc R 1 . . H
 H6B  .0837  .4624  .2488  .069 Uiso calc R 1 . . H
 H7A  .0120  .4380  .1047  .060 Uiso calc R 1 . . H
 H7B  .0612  .2993  .1375  .060 Uiso calc R 1 . . H
 H9  .0650  .2305  -.0398  .068 Uiso calc R 1 . . H
 H10  .1518  .3303  -.1709  .075 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
 C1  .082(3)  .052(2)  .0318(16)  .003(2)  .0029(19)  .0008(16)
 C2  .052(2)  .062(2)  .0464(17)  .000(2)  .0092(17)  -.0083(19)
 C3  .0440(19)  .0295(16)  .0424(17)  .0064(14)  -.0053(14)  -.0095(14)
 S4  .0452(5)  .0459(5)  .0459(4)  -.0018(5)  -.0101(4)  -.0066(4)
 O5  .0643(16)  .0593(15)  .0388(11)  .0004(13)  -.0040(12)  .0049(12)
 C6  .060(2)  .068(2)  .045(2)  .0085(19)  .0141(18)  -.001(2)
 C7  .0378(18)  .054(2)  .059(2)  .0008(17)  .0017(16)  .0100(19)
 C8  .0425(18)  .0319(16)  .0422(16)  .0031(14)  -.0084(14)  .0031(14)
 C9  .063(2)  .045(2)  .062(2)  .0013(18)  -.026(2)  -.0049(19)
 C10  .086(3)  .055(2)  .045(2)  .011(2)  -.019(2)  -.0131(19)
 O11  .0608(14)  .0328(11)  .0377(11)  .0061(12)  -.0026(11)  .0021(9)
 O41  .0747(19)  .0529(15)  .0651(16)  -.0224(13)  -.0026(14)  -.0102(13)
 O42  .0623(17)  .0826(18)  .0768(18)  .0160(15)  -.0333(15)  -.0134(16)
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 O11 . 1.440(4) no
 C1 C2 . 1.543(5) no
 C1 C10 . 1.505(5) no
 C2 C3 . 1.539(4) no
 C3 S4 . 1.774(3) no
 C3 C8 . 1.572(4) no
 S4 O41 . 1.421(2) no
 S4 O42 . 1.420(3) no
 S4 O5 . 1.562(2) no
 O5 C6 . 1.466(4) no
 C6 C7 . 1.500(5) no
 C7 C8 . 1.507(4) no
 C8 O11 . 1.434(3) no
 C8 C9 . 1.505(4) no
 C9 C10 . 1.306(5) no