#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000311
loop_
_publ_author_name
'Lynch, V. M.'
'Daniel, D.'
'Martin, S. F.'
'Davis, B. E.'
_publ_section_title
;
 Structure of
 (+-)-3-benzyloxy-2,3,3a,7a-tetrahydrobenzo[<i>b</i>]thiophen-5(4<i>H</i>)-one
 1,1-dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1340
_journal_page_last               1342
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C15 H16 O4 S'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.9496(10)
_cell_length_b                   11.483(3)
_cell_length_c                   40.262(7)
_cell_volume                     2750.7(10)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .234
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             1232
_[local]_cod_data_source_file    st0484.cif
_[local]_cod_data_source_block   st0484a
_[local]_cod_cif_authors_sg_H-M  Pbca
_[local]_cod_chemical_formula_sum_orig C15H16S1O4
_cod_database_code               2000311
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 -.18211(13) .56522(7) .64601(2) .0294(2)
C2 -.1823(6) .7098(3) .62929(8) .0304(11)
C3 .0371(5) .7652(3) .64112(8) .0268(9)
C3A .0944(5) .7148(3) .67519(7) .0245(9)
C4 -.0495(6) .7661(3) .70286(8) .0309(11)
C5 -.0270(5) .7017(3) .73513(8) .0305(10)
C6 .0065(5) .5753(3) .73304(8) .0358(11)
C7 .0420(5) .5207(3) .70452(8) .0309(10)
C7A .0646(5) .5835(3) .67238(7) .0251(10)
O8 -.3785(4) .5475(2) .66641(6) .0399(8)
O9 -.1367(4) .4811(2) .62026(6) .0490(9)
O10 -.0457(4) .7509(2) .76195(5) .0415(8)
O11 .2178(3) .7334(2) .61965(5) .0284(7)
C12 .2273(7) .7995(3) .58951(8) .0322(11)
C13 .3892(5) .7412(3) .56645(7) .0270(9)
C14 .3805(7) .6220(3) .56194(9) .0418(13)
C15 .5333(8) .5671(4) .54154(10) .0548(15)
C16 .6943(7) .6300(4) .52514(9) .0496(15)
C17 .7050(6) .7481(4) .52921(8) .0432(13)
C18 .5538(6) .8034(3) .55001(8) .0356(11)
H2A -.199(6) .702(3) .6054(8) .047(10)
H2B -.303(5) .746(3) .6371(7) .029(9)
H3 .025(5) .846(2) .6417(6) .020(7)
H3A .240(6) .728(3) .6789(6) .020(8)
H4A -.205(6) .760(3) .6969(7) .035(9)
H4B -.013(6) .845(3) .7075(7) .035(9)
H6 -.004(5) .537(2) .7524(8) .024(8)
H7 .053(6) .439(3) .7032(8) .041(10)
H7A .166(4) .554(2) .6610(6) .012(7)
H12A .071(6) .801(3) .5792(7) .035(9)
H12B .280(5) .875(3) .5939(7) .019(8)
H14 .268(6) .584(3) .5723(8) .041(10)
H15 .516(7) .488(4) .5385(9) .059(12)
H16 .793(6) .594(3) .5122(8) .048(11)
H17 .824(6) .796(3) .5176(8) .053(11)
H18 .570(5) .878(3) .5529(7) .027(9)