#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010656.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_2010656
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e68
_journal_page_last  e68
_publ_section_title
;
Viox, a COX-II inhibitor
;
loop_
_publ_author_name
  'Shashi Rekha, K.'
  'Vyas,  K.'
  'Haricharan Raju, C. M.'
  'Chandrashekar, B.'
  'Om Reddy, G.'
_chemical_formula_moiety  'C17 H14 O4 S'
_chemical_formula_sum  'C17 H14 O4 S'
_chemical_formula_weight  314.36
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 41 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,1/2+z'
  '1/2-y,1/2+x,1/4+z'
  '1/2+y,1/2-x,3/4+z'
  '  +y,  +x,  -z'
  '  -y,  -x,1/2-z'
  '1/2-x,1/2+y,1/4-z'
  '1/2+x,1/2-y,3/4-z'
_cell_length_a  11.374(2)
_cell_length_b  11.3740
_cell_length_c  22.939(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2967.6(9)
_cell_formula_units_Z  8
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.407
_diffrn_ambient_temperature  298.2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  S(1)  .35342(5)  -.38417(5)  .87720(2)  .0513(2) Uani d ? . 1.000
  O(1)  .3495(3)  .2797(2)  .74400(10)
  .0878(8) Uani d ? . 1.000
  O(2)  .5064(3)  .3277(2)  .69050(10)
  .1080(10)
  Uani d ? . 1.000
  O(3)  .4527(2)  -.3909(2)  .91551(8)  .0694(6) Uani d ? . 1.000
  O(4)  .2377(2)  -.3938(2)  .90181(9)  .0734(7) Uani d ? . 1.000
  C(1)  .6892(3)  .1130(4)  .70600(10)
  .0850(10)
  Uani d ? . 1.000
  C(2)  .7860(4)  .0614(5)  .6820(2)  .1000(10)
  Uani d ? . 1.000
  C(3)  .7747(4)  -.0355(4)  .6457(2)  .0960(10)
  Uani d ? . 1.000
  C(4)  .6636(4)  -.0784(3)  .6334(2)  .0800(10)
  Uani d ? . 1.000
  C(5)  .5661(3)  -.0258(3)  .65790(10)
  .0632(8) Uani d ? . 1.000
  C(6)  .5778(3)  .0703(2)  .69430(10)
  .0579(7) Uani d ? . 1.000
  C(7)  .4750(3)  .1258(2)  .72170(10)
  .0593(7) Uani d ? . 1.000
  C(8)  .4502(4)  .2538(3)  .7156(2)  .0780(10)
  Uani d ? . 1.000
  C(9)  .3046(3)  .1748(3)  .77070(10)
  .0719(9) Uani d ? . 1.000
  C(10)  .3909(2)  .0800(2)  .75510(10)
  .0525(7) Uani d ? . 1.000
  C(11)  .3796(2)  -.0379(2)  .78010(10)
  .0474(6) Uani d ? . 1.000
  C(12)  .4799(2)  -.1056(2)  .79090(10)
  .0478(6) Uani d ? . 1.000
  C(13)  .4708(2)  -.2112(2)  .82020(10)
  .0474(6) Uani d ? . 1.000
  C(14)  .3615(2)  -.2510(2)  .83870(10)
  .0470(6) Uani d ? . 1.000
  C(15)  .2608(2)  -.1862(3)  .82720(10)
  .0580(7) Uani d ? . 1.000
  C(16)  .2704(2)  -.0800(3)  .79820(10)
  .0576(7) Uani d ? . 1.000
  C(17)  .3703(3)  -.4915(3)  .82320(10)
  .0633(8) Uani d ? . 1.000
  H(1)  .6973  .1841  .7311  .089 Uiso c ? . 1.000
  H(2)  .8661  .0919  .6942  .106 Uiso c ? . 1.000
  H(3)  .8447  -.0664  .6303  .103 Uiso c ? . 1.000
  H(4)  .6594  -.1426  .6080  .088 Uiso c ? . 1.000
  H(5)  .4898  -.0582  .6504  .067 Uiso c ? . 1.000
  H(6)  .5554  -.0774  .7779  .049 Uiso c ? . 1.000
  H(7)  .5395  -.2581  .8261  .049 Uiso c ? . 1.000
  H(8)  .1871  -.2132  .8398  .061 Uiso c ? . 1.000
  H(9)  .1993  -.0324  .7913  .058 Uiso c ? . 1.000
  H(10)  .3612  -.5707  .8382  .070 Uiso c ? . 1.000
  H(11)  .3124  -.4836  .7921  .070 Uiso c ? . 1.000
  H(12)  .4464  -.4887  .8045  .070 Uiso c ? . 1.000
  H(13)  .2975  .1837  .8122  .077 Uiso c ? . 1.000
  H(14)  .2266  .1562  .7561  .077 Uiso c ? . 1.000
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
  S(1)  .0503(4)  .0537(3)  .0498(4)  -.0071(2)  .0017(2)  .0050(3)
  O(1)  .116(2)  .0470(10)
  .100(2)  .0160(10)
  -.014(2)  -.0010(10)
  O(2)  .161(3)  .0510(10)
  .112(2)  -.022(2)  -.006(2)  .0230(10)
  O(3)  .0720(10)
  .0740(10)
  .0620(10)
  -.0100(10)
  -.0160(10)
  .0140(10)
  O(4)  .0660(10)
  .077(2)  .0780(10)
  -.0110(10)
  .0250(10)
  .0100(10)
  C(1)  .078(2)  .100(3)  .077(2)  -.037(2)  .008(2)  -.008(2)
  C(2)  .073(2)  .133(4)  .093(2)  -.035(2)  .016(2)  -.004(3)
  C(3)  .084(3)  .111(3)  .092(2)  .001(2)  .032(2)  .034(2)
  C(4)  .103(3)  .066(2)  .072(2)  .000(2)  .020(2)  .008(2)
  C(5)  .076(2)  .0540(10)
  .0600(10)
  -.0090(10)
  -.0020(10)
  .0050(10)
  C(6)  .071(2)  .0510(10)
  .0520(10)
  -.0170(10)
  -.0040(10)
  .0070(10)
  C(7)  .076(2)  .0440(10)
  .0580(10)
  -.0080(10)
  -.0160(10)
  .0030(10)
  C(8)  .114(3)  .045(2)  .074(2)  -.010(2)  -.017(2)  .0060(10)
  C(9)  .082(2)  .053(2)  .081(2)  .017(2)  -.010(2)  -.0060(10)
  C(10)  .0600(10)
  .0470(10)
  .0510(10)
  .0030(10)
  -.0110(10)
  -.0030(10)
  C(11)  .0470(10)
  .0460(10)
  .0490(10)
  .0020(10)
  -.0030(10)
  -.0040(10)
  C(12)  .0400(10)
  .0490(10)
  .0540(10)
  -.0025(9)  .0000(10)
  .0040(10)
  C(13)  .0370(10)
  .0500(10)
  .0550(10)
  .0017(9)  -.0020(10)
  .0030(10)
  C(14)  .0450(10)
  .0480(10)
  .0480(10)
  -.0020(10)
  .0010(10)
  -.0010(10)
  C(15)  .0380(10)
  .067(2)  .069(2)  .0010(10)
  .0060(10)
  .0060(10)
  C(16)  .0430(10)
  .060(2)  .070(2)  .0060(10)
  -.0010(10)
  .0030(10)
  C(17)  .073(2)  .0530(10)
  .064(2)  -.0010(10)
  -.0030(10)
  .0000(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S(1) O(3) . . 1.433(2) yes
  S(1) O(4) . . 1.436(2) yes
  S(1) C(14) . . 1.756(3) yes
  S(1) C(17) . . 1.749(3) yes
  O(1) C(8) . . 1.350(5) yes
  O(1) C(9) . . 1.434(4) yes
  O(2) C(8) . . 1.202(4) yes
  C(1) C(2) . . 1.365(6) yes
  C(1) C(6) . . 1.383(4) yes
  C(1) H(1) . . 1.00 no
  C(2) C(3) . . 1.388(7) yes
  C(2) H(2) . . 1.01 no
  C(3) C(4) . . 1.383(6) yes
  C(3) H(3) . .  .94 no
  C(4) C(5) . . 1.381(5) yes
  C(4) H(4) . .  .93 no
  C(5) C(6) . . 1.382(4) yes
  C(5) H(5) . .  .96 no
  C(6) C(7) . . 1.470(5) yes
  C(7) C(8) . . 1.490(4) yes
  C(7) C(10) . . 1.331(4) yes
  C(9) C(10) . . 1.502(4) yes
  C(9) H(13) . .  .96 no
  C(9) H(14) . .  .97 no
  C(10) C(11) . . 1.465(3) yes
  C(11) C(12) . . 1.398(3) yes
  C(11) C(16) . . 1.394(4) yes
  C(12) C(13) . . 1.380(3) yes
  C(12) H(6) . .  .96 no
  C(13) C(14) . . 1.390(3) yes
  C(13) H(7) . .  .96 no
  C(14) C(15) . . 1.387(4) yes
  C(15) C(16) . . 1.384(4) yes
  C(15) H(8) . .  .94 no
  C(16) H(9) . .  .99 no
  C(17) H(10) . .  .97 no
  C(17) H(11) . .  .98 no
  C(17) H(12) . .  .97 no