#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012712.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_2012712
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o257
_journal_page_last  o259
_publ_section_title
;
2-[1-(Phenylsulfonyl)ethyl]benzoic acid and 2-[1-(phenylsulfonyl)propyl]benzoic
acid
;
loop_
_publ_author_name
  'Sethu Sankar, K.'
  'Velmurugan, D.'
  'Thirumamagal, B. T. S.'
  'Shanmuga Sundara Raj, S.'
  'Fun, H.-K.'
  'Moon, Jib-Kim'
_chemical_formula_moiety  'C16 H16 O4 S'
_chemical_formula_sum  'C16 H16 O4 S'
_chemical_formula_weight  304.35
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.4805(10)
_cell_length_b  7.5125(9)
_cell_length_c  14.4853(18)
_cell_angle_alpha  94.634(9)
_cell_angle_beta  91.8070(10)
_cell_angle_gamma  116.020(8)
_cell_volume  727.09(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.390
_diffrn_ambient_temperature  293(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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.20708(8) 0.44293(8) 0.16910(4) 0.04162(19) Uani d . 1 . . S
  O1 0.3803(2) 0.5780(2) 0.42924(12) 0.0561(5) Uani d . 1 . . O
  O2 0.2830(3) 0.3211(2) 0.21172(12) 0.0603(5) Uani d . 1 . . O
  O3 0.2600(3) 0.2837(3) 0.48350(13) 0.0654(5) Uani d . 1 . . O
  H3 0.3736 0.3305 0.5082 0.098 Uiso calc R 1 . . H
  O4 0.0334(2) 0.3469(2) 0.10488(11) 0.0559(5) Uani d . 1 . . O
  C1 0.0374(3) 0.3470(3) 0.38971(14) 0.0374(5) Uani d . 1 . . C
  C2 -0.0049(3) 0.4326(3) 0.31428(14) 0.0371(5) Uani d . 1 . . C
  C3 -0.2037(3) 0.3623(3) 0.28149(17) 0.0494(6) Uani d . 1 . . C
  H3A -0.2340 0.4178 0.2318 0.059 Uiso calc R 1 . . H
  C4 -0.3568(3) 0.2135(4) 0.32024(18) 0.0561(6) Uani d . 1 . . C
  H4 -0.4882 0.1711 0.2973 0.067 Uiso calc R 1 . . H
  C5 -0.3145(4) 0.1279(4) 0.39295(18) 0.0564(6) Uani d . 1 . . C
  H5 -0.4172 0.0263 0.4190 0.068 Uiso calc R 1 . . H
  C6 -0.1199(3) 0.1931(3) 0.42713(16) 0.0489(6) Uani d . 1 . . C
  H6 -0.0922 0.1338 0.4760 0.059 Uiso calc R 1 . . H
  C7 0.2418(3) 0.4146(3) 0.43423(14) 0.0411(5) Uani d . 1 . . C
  C8 0.1556(3) 0.5853(3) 0.26256(14) 0.0377(5) Uani d . 1 . . C
  H8 0.2763 0.6521 0.3049 0.045 Uiso calc R 1 . . H
  C9 0.1063(3) 0.7462(3) 0.22693(15) 0.0441(5) Uani d . 1 . . C
  H9A 0.2163 0.8339 0.1939 0.053 Uiso calc R 1 . . H
  H9B -0.0112 0.6839 0.1837 0.053 Uiso calc R 1 . . H
  C10 0.0687(4) 0.8674(4) 0.30598(17) 0.0550(6) Uani d . 1 . . C
  H10A -0.0538 0.7858 0.3319 0.082 Uiso calc R 1 . . H
  H10B 0.0592 0.9796 0.2830 0.082 Uiso calc R 1 . . H
  H10C 0.1768 0.9136 0.3531 0.082 Uiso calc R 1 . . H
  C11 0.3998(3) 0.6215(3) 0.11182(15) 0.0383(5) Uani d . 1 . . C
  C12 0.5860(3) 0.7331(3) 0.15787(17) 0.0486(6) Uani d . 1 . . C
  H12 0.6107 0.7158 0.2190 0.058 Uiso calc R 1 . . H
  C13 0.7347(3) 0.8709(4) 0.11141(19) 0.0550(6) Uani d . 1 . . C
  H13 0.8600 0.9485 0.1418 0.066 Uiso calc R 1 . . H
  C14 0.6984(4) 0.8939(4) 0.02084(19) 0.0551(6) Uani d . 1 . . C
  H14 0.7999 0.9852 -0.0103 0.066 Uiso calc R 1 . . H
  C15 0.5130(4) 0.7828(4) -0.02414(17) 0.0514(6) Uani d . 1 . . C
  H15 0.4896 0.7990 -0.0856 0.062 Uiso calc R 1 . . H
  C16 0.3613(3) 0.6473(3) 0.02139(15) 0.0446(5) Uani d . 1 . . C
  H16 0.2347 0.5743 -0.0085 0.053 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
  S1 0.0417(3) 0.0341(3) 0.0467(3) 0.0141(2) 0.0052(2) 0.0067(2)
  O1 0.0477(10) 0.0464(10) 0.0633(11) 0.0102(8) -0.0162(8) 0.0170(8)
  O2 0.0758(12) 0.0514(10) 0.0719(12) 0.0401(9) 0.0239(9) 0.0268(9)
  O3 0.0529(11) 0.0533(10) 0.0794(13) 0.0122(8) -0.0198(9) 0.0273(9)
  O4 0.0447(9) 0.0477(9) 0.0539(10) 0.0031(8) -0.0003(8) -0.0063(8)
  C1 0.0414(12) 0.0378(11) 0.0338(11) 0.0182(10) 0.0030(9) 0.0032(9)
  C2 0.0355(11) 0.0367(11) 0.0369(11) 0.0141(9) 0.0012(9) 0.0033(9)
  C3 0.0391(13) 0.0542(14) 0.0528(14) 0.0185(11) -0.0034(10) 0.0104(11)
  C4 0.0338(12) 0.0625(16) 0.0657(16) 0.0155(12) 0.0012(11) 0.0090(13)
  C5 0.0422(14) 0.0572(15) 0.0598(16) 0.0113(12) 0.0144(12) 0.0125(12)
  C6 0.0502(14) 0.0509(14) 0.0430(13) 0.0185(11) 0.0072(11) 0.0123(11)
  C7 0.0472(13) 0.0403(12) 0.0363(12) 0.0199(11) -0.0003(10) 0.0062(9)
  C8 0.0365(11) 0.0363(11) 0.0364(11) 0.0130(9) -0.0036(9) 0.0047(9)
  C9 0.0504(13) 0.0395(12) 0.0443(13) 0.0215(11) 0.0004(10) 0.0069(10)
  C10 0.0661(16) 0.0462(14) 0.0548(15) 0.0269(12) 0.0072(12) 0.0039(11)
  C11 0.0375(11) 0.0343(11) 0.0445(12) 0.0167(9) 0.0047(9) 0.0059(9)
  C12 0.0424(13) 0.0462(13) 0.0541(14) 0.0165(11) -0.0030(11) 0.0095(11)
  C13 0.0366(13) 0.0460(14) 0.0766(18) 0.0130(11) -0.0002(12) 0.0085(12)
  C14 0.0526(15) 0.0443(13) 0.0725(18) 0.0222(12) 0.0217(13) 0.0181(12)
  C15 0.0637(16) 0.0523(14) 0.0438(13) 0.0293(13) 0.0104(12) 0.0111(11)
  C16 0.0469(13) 0.0411(12) 0.0457(13) 0.0196(10) 0.0022(10) 0.0046(10)
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
  S1 O2 . 1.437(2) y
  S1 O4 . 1.438(2) y
  S1 C11 . 1.767(2) y
  S1 C8 . 1.813(2) ?
  O1 C7 . 1.220(3) y
  O3 C7 . 1.311(2) y
  O3 H3 . 0.8200 ?
  C1 C6 . 1.401(3) ?
  C1 C2 . 1.407(3) ?
  C1 C7 . 1.488(3) ?
  C2 C3 . 1.393(3) ?
  C2 C8 . 1.518(3) ?
  C3 C4 . 1.377(3) ?
  C3 H3A . 0.9300 ?
  C4 C5 . 1.374(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.377(3) ?
  C5 H5 . 0.9300 ?
  C6 H6 . 0.9300 ?
  C8 C9 . 1.531(3) ?
  C8 H8 . 0.9800 ?
  C9 C10 . 1.515(3) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C10 H10A . 0.9600 ?
  C10 H10B . 0.9600 ?
  C10 H10C . 0.9600 ?
  C11 C12 . 1.384(3) ?
  C11 C16 . 1.379(3) ?
  C12 C13 . 1.382(3) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.371(4) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.372(3) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.379(3) ?
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?