#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006169.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_2006169
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 823
_journal_page_last 825
_publ_section_title
;
3-(Benzo[b]thien-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4-Oxide
;
loop_
_publ_author_name
 'Gallagher, John F.'
 'Ferguson, George'
 'Brouwer, Walter G.'
_chemical_formula_moiety 'C11 H9 N O2 S2 '
_chemical_formula_sum 'C11 H9 N O2 S2'
_chemical_formula_weight 251.31
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
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'
_cell_length_a 7.4730(11)
_cell_length_b 8.2860(11)
_cell_length_c 17.527(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 1085.3(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 294.0(10)
_exptl_crystal_density_diffrn 1.538
_diffrn_ambient_temperature 294.0(10)
_refine_ls_R_factor_obs  .0257
_refine_ls_wR_factor_obs  .0714
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 S4  .32163(7)  .45232(6)  .52011(3)  .04543(14) Uani d . 1 . S
 S11  .39642(7)  .67998(6)  .29598(2)  .04225(13) Uani d . 1 . S
 O1  -.0030(2)  .6754(2)  .47124(8)  .0471(3) Uani d . 1 . O
 O4  .2601(2)  .2859(2)  .50278(10)  .0702(5) Uani d . 1 . O
 N2  .1437(2)  .6686(2)  .42309(9)  .0403(3) Uani d . 1 . N
 C3  .2776(2)  .5759(2)  .43683(9)  .0333(3) Uani d . 1 . C
 C5  .1497(3)  .5457(3)  .57608(11)  .0499(5) Uani d . 1 . C
 C6  -.0171(3)  .5529(2)  .52899(12)  .0461(4) Uani d . 1 . C
 C12  .4215(2)  .5749(2)  .38139(9)  .0345(3) Uani d . 1 . C
 C13  .5830(2)  .4995(2)  .38737(10)  .0387(4) Uani d . 1 . C
 C13a  .6925(2)  .5229(2)  .32122(10)  .0401(4) Uani d . 1 . C
 C14  .8631(3)  .4608(3)  .30559(13)  .0532(5) Uani d . 1 . C
 C15  .9423(3)  .4948(3)  .2371(2)  .0645(7) Uani d . 1 . C
 C16  .8563(3)  .5917(3)  .18349(14)  .0668(7) Uani d . 1 . C
 C17  .6901(3)  .6568(3)  .19730(12)  .0547(5) Uani d . 1 . C
 C17a  .6090(3)  .6204(2)  .26669(10)  .0397(4) Uani d . 1 . C
 H5A  .1284  .4834  .62206  .060 Uiso calc R 1 . H
 H5B  .1860  .6537  .59080  .060 Uiso calc R 1 . H
 H6A  -.0373  .4490  .50502  .055 Uiso calc R 1 . H
 H6B  -.1186  .5761  .56169  .055 Uiso calc R 1 . H
 H13  .6182  .4397  .42966  .046 Uiso calc R 1 . H
 H14  .9218  .3972  .34143  .064 Uiso calc R 1 . H
 H15 1.0548  .4527  .2262  .077 Uiso calc R 1 . H
 H16  .9127  .6129  .13725  .080 Uiso calc R 1 . H
 H17  .6340  .7227  .16161  .066 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
 S4  .0477(2)  .0446(3)  .0440(2)  .0079(2)  .0046(2)  .0146(2)
 S11  .0462(2)  .0440(2)  .0365(2)  .0050(2)  -.0016(2)  .0066(2)
 O1  .0418(7)  .0461(7)  .0536(7)  .0081(6)  .0056(6)  .0020(6)
 O4  .0847(12)  .0323(8)  .0935(12)  .0089(7)  .0322(10)  .0145(7)
 N2  .0387(8)  .0406(7)  .0417(7)  .0039(7)  -.0001(6)  .0021(6)
 C3  .0384(8)  .0273(7)  .0341(7)  -.0019(7)  -.0029(6)  .0002(6)
 C5  .0606(12)  .0497(10)  .0393(9)  .0034(9)  .0094(8)  .0021(8)
 C6  .0444(9)  .0374(9)  .0566(11)  -.0005(8)  .0133(8)  -.0034(9)
 C12  .0397(8)  .0297(8)  .0340(7)  -.0014(7)  -.0040(6)  .0013(6)
 C13  .0401(9)  .0373(8)  .0387(8)  .0011(7)  -.0033(7)  .0004(6)
 C13a  .0386(9)  .0388(9)  .0427(9)  -.0037(8)  -.0012(7)  -.0085(7)
 C14  .0383(9)  .0580(12)  .0634(12)  .0014(8)  -.0034(8)  -.0175(10)
 C15  .0409(11)  .077(2)  .0757(15)  -.0101(11)  .0145(11)  -.0262(12)
 C16  .0653(14)  .077(2)  .0575(12)  -.0238(13)  .0243(11)  -.0162(12)
 C17  .0666(13)  .0539(11)  .0437(10)  -.0165(11)  .0086(10)  -.0022(8)
 C17a  .0421(9)  .0393(8)  .0379(8)  -.0053(8)  .0024(7)  -.0057(7)
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
 S4 O4 . 1.485(2) y
 S4 C3 . 1.813(2) y
 S4 C5 . 1.792(2) y
 S11 C12 . 1.742(2) y
 S11 C17a . 1.741(2) y
 O1 N2 . 1.385(2) y
 O1 C6 . 1.437(2) y
 N2 C3 . 1.284(2) y
 C3 C12 . 1.450(2) y
 C5 C6 . 1.496(3) y
 C12 C13 . 1.362(2) y
 C13 C13a . 1.432(2) ?
 C13a C17a . 1.398(3) ?
 C13a C14 . 1.402(3) ?
 C14 C15 . 1.368(3) ?
 C15 C16 . 1.393(4) ?
 C16 C17 . 1.376(3) ?
 C17 C17a . 1.392(3) ?