#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004851.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_2004851
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1293
_journal_page_last     1296
_publ_section_title
;
3-(4-Methoxyphenoxy)-1,2-benzisothiazole 1,1-Dioxide: its Relation to
Mechanistic Behaviour in Catalytic Transfer Hydrogenolysis
;
_chemical_formula_iupac     'C14 H11 N O4 S'
_chemical_formula_moiety     'C14 H11 N O4 S'
_chemical_formula_sum     'C14 H11 N O4 S'
_chemical_formula_weight     289.31
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     8.925(5)
_cell_length_b     10.301(3)
_cell_length_c     8.179(4)
_cell_angle_alpha     94.06(3)
_cell_angle_beta     115.89(4)
_cell_angle_gamma     98.45(3)
_cell_volume     661.4(6)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.452
_cell_measurement_temperature     153
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1  .74178(8)  .40953(6)  .12519(8)  .0266
O1  .3325(2)  .1708(2)  -.0485(2)  .0317
O2  .1041(2)  -.0048(2) -0.7854(2)  .0377
O3  .8915(2)  .3557(2)  .1664(2)  .0363
O4  .7410(2)  .5383(2)  .0697(2)  .0383
N1  .5738(3)  .3027(2)  -.0332(3)  .0267
C1  .6822(3)  .3971(2)  .3052(3)  .0270
C2  .7644(3)  .4556(3)  .4873(3)  .0313
C3  .6878(4)  .4198(3)  .5971(3)  .0361
C4  .5333(4)  .3308(3)  .5261(4)  .0394
C5  .4502(3)  .2751(3)  .3423(3)  .0345
C6  .5283(3)  .3088(2)  .2332(3)  .0268
C7  .4769(3)  .2601(2)  .0389(3)  .0254
C8  .2793(3)  .1252(3) -0.2375(3)  .0289
C9  .1691(3)  .1874(3) -0.3669(3)  .0320
C10  .1124(3)  .1410(3) -0.5503(3)  .0300
C11  .1665(3)  .0321(3) -0.6020(3)  .0286
C12  .2785(3)  -.0296(3) -0.4684(4)  .0360
C13  .3350(3)  .0183(3) -0.2844(3)  .0347
C14  .1497(4) -0.1195(3) -0.8468(4)  .0539
H1  .8482  .5067  .5102  .0329
H2  .7610  .4649  .7433  .0379
H3  .4708  .3073  .6056  .0392
H4  .3459  .2182  .2937  .0345
H5  .1205  .2563 -0.3309  .0324
H6  .0338  .1866 -0.6444  .0322
H7  .3338 -0.1042 -0.5040  .0383
H8  .4128 -0.0236 -0.1889  .0389
H9  .3020 -0.1190 -0.7708  .0616
H10  .1169 -0.2227 -0.7911  .0616
H11  .0963 -0.1288 -0.9916  .0568
_cod_database_code 2004851