#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010299.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_2010299
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1989
_journal_page_last  1992
_publ_section_title
;
A 3-Phenylsulfinyl-1-phenylsulfonylindole
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Beddoes, R.L.'
  'Kettle, J.G.'
  'Joule, J.A.'
_chemical_formula_sum  'C24 H20 N2 O3 S2'
_chemical_formula_weight  448.55
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  10.065(5)
_cell_length_b  15.372(3)
_cell_length_c  14.488(3)
_cell_angle_alpha  90.
_cell_angle_beta  107.25(3)
_cell_angle_gamma  90.
_cell_volume  2141.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.391
_refine_ls_R_factor_obs  0.062
_refine_ls_wR_factor_obs  0.077
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  N1 .6818(4) .1653(2) .2243(2)
  C2 .6875(5) .2211(3) .3015(3)
  C3 .5617(5) .2212(3) .3183(3)
  C4 .4709(5) .1645(3) .2494(3)
  C5 .5469(5) .1291(3) .1933(3)
  S6 .82030(10)
  .13448(8) .19005(8)
  O7 .7646(4) .1020(2) .0944(2)
  O8 .9130(4) .2062(2) .2093(3)
  C9 .8945(5) .0489(3) .2666(3)
  C10 1.0099(6) .0638(4) .3441(4)
  C11 1.0686(7) -.0056(6) .4032(5)
  C12 1.0126(9) -.0873(6) .3825(6)
  C13 .9003(7) -.1013(4) .3051(6)
  C14 .8387(5) -.0330(4) .2464(4)
  C15 .3310(5) .1416(3) .2325(4)
  C16 .2721(5) .0844(4) .1594(4)
  C17 .3505(6) .0499(4) .1040(4)
  C18 .4876(6) .0711(3) .1185(4)
  C19 .8128(5) .2702(3) .3582(3)
  C20 .8458(6) .3599(4) .3317(4)
  C21 .9692(8) .3832(5) .4194(5)
  C22 1.0004(6) .3032(5) .4752(4)
  N23 .8915(4) .2380(3) .4345(3)
  S24 .52420(10)
  .28960(10)
  .40480(10)
  O25 .3866(4) .3293(3) .3606(3)
  C26 .5000(5) .2066(3) .4858(4)
  C27 .3842(7) .2093(5) .5143(6)
  C28 .3670(10)
  .1509(6) .5803(9)
  C29 .4660(10)
  .0900(6) .6200(5)
  C30 .5811(8) .0898(6) .5909(5)
  C31 .6006(7) .1490(5) .5263(4)
  H10 1.0486 .1205 .3569
  H11 1.1475 .0035 .4579
  H12 1.0533 -.1346 .4232
  H13 .8638 -.1584 .2912
  H14 .7587 -.0424 .1927
  H15 .2781 .1652 .2711
  H16 .1771 .0683 .1466
  H17 .3076 .0099 .0541
  H18 .5396 .0475 .0794
  H20A .8714 .3599 .2737
  H20B .7699 .3985 .3253
  H21A 1.0467 .4010 .3994
  H21B .9446 .4281 .4561
  H22A 1.0877 .2814 .4731
  H22B 1.0042 .3150 .5402
  H27 .3147 .2519 .4884
  H28 .2847 .1526 .5992
  H29 .4538 .0493 .6662
  H30 .6507 .0471 .6162
  H31 .6852 .1496 .5098
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
  N1 C2 . . 1.398(5) yes
  N1 C5 . . 1.411(5) yes
  N1 S6 . . 1.680(4) yes
  C2 C3 . . 1.358(6) yes
  C2 C19 . . 1.490(6) yes
  C3 C4 . . 1.431(6) yes
  C3 S24 . . 1.762(5) yes
  C4 C5 . . 1.383(6) yes
  C4 C15 . . 1.401(6) yes
  C5 C18 . . 1.394(6) yes
  S6 O7 . . 1.422(3) yes
  S6 O8 . . 1.417(3) yes
  S6 C9 . . 1.740(5) yes
  C9 C10 . . 1.375(7) yes
  C16 C17 . . 1.387(8) yes
  C17 C18 . . 1.373(7) yes
  C19 C20 . . 1.494(6) yes
  C19 N23 . . 1.255(5) yes
  C20 C21 . . 1.532(8) yes
  C21 C22 . . 1.453(8) yes
  C22 N23 . . 1.474(7) yes
  S24 O25 . . 1.474(4) yes
  S24 C26 . . 1.799(6) yes
_cod_database_code 2010299