#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004951.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_2004951
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1576
_journal_page_last     1579
_publ_section_title
;
3-(1-Naphthyloxy)-1,2-benzisothiazole 1,1-Dioxide: Electronic Effects of
Conjugation
;
_chemical_formula_iupac     'C17 H11 N O3 S'
_chemical_formula_moiety     'C17 H11 N O3 S'
_chemical_formula_sum     'C17 H11 N O3 S'
_chemical_formula_weight     309.34
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,1/2+z'
'1/2-x,   +y,1/2+z'
'1/2+x,   -y,   +z'
_symmetry_space_group_name_H-M     'P c a 21'
_cell_length_a     15.875(9)
_cell_length_b     13.090(10)
_cell_length_c     13.771(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2861(5)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.436
_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  .08324(9)  .41793(10)  .3682  .0247(7)
S2  .25715(9)  .01417(10)  .1303(2)  .0254(7)
O1  .0654(3)  .6548(3)  .2240(3)  .027(2)
O2  .1614(3)  .3964(3)  .4146(3)  .033(2)
O3  .0084(3)  .3798(3)  .4120(3)  .032(2)
O4  .4164(2) -0.1396(3)  .2606(3)  .029(2)
O5  .2251(3)  -.0289(3)  .0426(3)  .037(3)
O6  .2020(3)  .0795(3)  .1836(3)  .036(2)
N1  .0734(3)  .5437(3)  .3523(4)  .025(3)
N2  .2896(3)  -.0791(4)  .2022(4)  .029(3)
C1  .0722(3)  .5627(4)  .2616(4)  .023(3)
C2  .0795(4)  .4772(4)  .1919(4)  .0250(10)
C3  .0886(4)  .3870(4)  .2426(4)  .0230(10)
C4  .1017(4)  .2943(5)  .1979(5)  .032(2)
C5  .1046(5)  .2969(5)  .0967(6)  .046(2)
C6  .0945(4)  .3852(5)  .0457(5)  .044(2)
C7  .0823(4)  .4778(5)  .0912(5)  .031(2)
C8  .0607(4)  .7386(4)  .2894(4)  .025(3)
C9  .1321(4)  .7882(5)  .3126(5)  .031(2)
C10  .1291(4)  .8757(4)  .3700(5)  .0340(10)
C11  .0521(4)  .9115(5)  .4024(5)  .036(2)
C12  -.0232(3)  .8619(4)  .3767(5)  .0270(10)
C13  -.0200(3)  .7725(4)  .3186(4)  .0230(10)
C14  -.0961(4)  .7243(5)  .2895(5)  .0290(10)
C15 -0.1722(4)  .7638(5)  .3179(5)  .034(2)
C16 -0.1756(4)  .8529(4)  .3730(6)  .036(2)
C17 -0.1036(4)  .8998(4)  .4027(5)  .031(2)
C18  .3702(3)  -.0740(4)  .2090(5)  .024(3)
C19  .4158(4)  .0088(4)  .1585(4)  .0240(10)
C20  .3581(3)  .0696(4)  .1107(4)  .0210(10)
C21  .3806(4)  .1536(5)  .0584(5)  .0300(10)
C22  .4676(4)  .1747(5)  .0545(5)  .032(2)
C23  .5258(4)  .1136(4)  .0998(5)  .0270(10)
C24  .5010(4)  .0286(4)  .1523(4)  .0260(10)
C25  .3717(4) -0.2222(4)  .3053(5)  .029(3)
C26  .3491(4) -0.2130(4)  .3988(4)  .0250(10)
C27  .3099(4) -0.2961(5)  .4464(5)  .034(2)
C28  .2953(4) -0.3845(4)  .3948(5)  .031(2)
C29  .3184(4) -0.3934(4)  .2962(5)  .0270(10)
C30  .3584(4) -0.3093(4)  .2487(4)  .0230(10)
C31  .3798(4) -0.3182(5)  .1488(5)  .033(2)
C32  .3622(4) -0.4066(5)  .1008(5)  .042(2)
C33  .3229(4) -0.4882(5)  .1462(5)  .043(2)
C34  .3011(4) -0.4819(5)  .2411(5)  .036(2)
H1  .1210  .2262  .2399  .0387
H2  .1225  .2324  .0605  .0520
H3  .0982  .3963 -0.0273  .0518
H4  .1004  .5328  .0558  .0381
H5  .1892  .7539  .3095  .0390
H6  .1896  .9070  .3970  .0392
H7  .0486  .9729  .4439  .0429
H8 -0.0838  .6646  .2481  .0351
H9 -0.2151  .7279  .2807  .0398
H10 -0.2323  .8820  .3964  .0434
H11 -0.1022  .9669  .4546  .0365
H12  .3439  .2022  .0158  .0365
H13  .4760  .2353  .0030  .0404
H14  .5916  .1232  .0989  .0347
H15  .5443 -0.0091  .2032  .0317
H16  .3533 -0.1455  .4393  .0329
H17  .2966 -0.2837  .5188  .0380
H19  .4150 -0.2601  .1050  .0438
H20  .3859 -0.4194  .0312  .0489
H21  .3070 -0.5425  .0821  .0512
H22  .2847 -0.5412  .2840  .0435
H18  .2579 -0.4398  .4127  .0365
_cod_database_code 2004951