#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000792.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_2000792
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1331
_journal_page_last  1333
loop_
_publ_author_name
 'Elmore, D.T.'
 'Jones, J.H.'
 'Raissi, M.'
 'Prout, K.'
_chemical_formula_sum  'C8 H11 N1 O2 S1'
_chemical_formula_weight  185.24
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c 21'
_symmetry_space_group_name_Hall  ' '
_cell_length_a  5.4732
_cell_length_b  8.6274
_cell_length_c  19.4255
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  917.2613
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.341
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  392
_exptl_absorpt_coefficient_mu  2.77
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 S(1) .38640(10)
      .72705(9) .04683(8) .0443
 O(2) .6274(5) .7102(3) .0746(2) .0591
 O(3) .2603(6) .5900(3) .0258(2) .0596
 C(4) .2003(9) .8231(6) .1066(2) .0576
 N(5) .4128(6) .8390(4) -.0200(2) .0460
 C(6) .1869(8) .8875(5) -.0541(2) .0549
 C(7) .2279(7) .9343(5) -.1279(2) .0486
 C(8) .4179(9) .8781(6) -.1679(2) .0604
 C(9) .4405(9) .9240(7) -.2361(3) .0689
 C(10) .2780(10)
      1.0279(7) -.2647(3) .0725
 C(11) .0880(10)
      1.0838(7) -.2246(2) .0749
 C(12) .0632(9) 1.0369(7) -.1571(2) .0640
 H(8) .5317 .7915 -.1524 ?
 H(9) .5845 .8714 -.2638 ?
 H(10) .2942 1.0652 -.3129 ?
 H(11) -.0330 1.1695 -.2420 ?
 H(12) -.0694 1.0903 -.1307 ?
 H(41) .1838 .7707 .1517 ?
 H(42) .2875 .9336 .1205 ?
 H(43) .0393 .8565 .0888 ?
 H(5) .5697 .8768 -.0359 ?
 H(61) .1258 .9848 -.0324 ?
 H(62) .0669 .8053 -.0533 ?