#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012711.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_2012711
loop_
_publ_author_name
'Sethu Sankar, K.'
'Velmurugan, D.'
'Thirumamagal, B. T. S.'
'Shanmuga Sundara Raj, S.'
'Fun, H.-K.'
'Moon, Jib-Kim'
_publ_section_title
;
2-[1-(Phenylsulfonyl)ethyl]benzoic acid and 2-[1-(phenylsulfonyl)propyl]benzoic
acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o257
_journal_page_last               o259
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C15 H14 O4 S'
_chemical_formula_sum            'C15 H14 O4 S'
_chemical_formula_weight         290.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.8030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8969(3)
_cell_length_b                   8.50640(10)
_cell_length_c                   13.0472(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1346.71(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.432
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.78809(4) 0.48405(5) 0.03251(4) 0.03726(16) Uani d . 1 . . S
C1 0.78032(13) 0.05270(19) 0.07200(14) 0.0307(4) Uani d . 1 . . C
C2 0.83321(14) 0.17356(19) 0.03421(14) 0.0305(4) Uani d . 1 . . C
O1 0.59096(10) 0.10876(17) -0.03430(13) 0.0527(4) Uani d . 1 . . O
C7 0.65802(15) 0.0380(2) 0.04011(16) 0.0349(4) Uani d . 1 . . C
C8 0.77233(14) 0.30243(19) -0.04315(15) 0.0324(4) Uani d . 1 . . C
H8 0.6938 0.2754 -0.0695 0.039 Uiso calc R 1 . . H
C10 0.69326(15) 0.6102(2) -0.06069(15) 0.0353(4) Uani d . 1 . . C
O2 0.75019(14) 0.45641(19) 0.12232(12) 0.0600(4) Uani d . 1 . . O
O3 0.62727(12) -0.0617(2) 0.10068(14) 0.0628(5) Uani d . 1 . . O
H3 0.5607 -0.0768 0.0740 0.094 Uiso calc R 1 . . H
C6 0.84428(16) -0.0622(2) 0.14186(16) 0.0395(4) Uani d . 1 . . C
H6 0.8096 -0.1428 0.1659 0.047 Uiso calc R 1 . . H
O4 0.89691(11) 0.54596(17) 0.05446(14) 0.0565(4) Uani d . 1 . . O
C5 0.95799(16) -0.0581(2) 0.17582(17) 0.0451(5) Uani d . 1 . . C
H5 0.9993 -0.1357 0.2220 0.054 Uiso calc R 1 . . H
C9 0.80833(17) 0.3230(2) -0.14254(16) 0.0467(5) Uani d . 1 . . C
H9A 0.8839 0.3565 -0.1193 0.070 Uiso calc R 1 . . H
H9B 0.7628 0.4008 -0.1902 0.070 Uiso calc R 1 . . H
H9C 0.8010 0.2248 -0.1806 0.070 Uiso calc R 1 . . H
C15 0.72894(18) 0.7206(2) -0.11904(18) 0.0499(5) Uani d . 1 . . C
H15 0.8036 0.7311 -0.1087 0.060 Uiso calc R 1 . . H
C4 1.00946(16) 0.0611(2) 0.14104(18) 0.0470(5) Uani d . 1 . . C
H4 1.0860 0.0655 0.1651 0.056 Uiso calc R 1 . . H
C3 0.94848(15) 0.1748(2) 0.07054(17) 0.0415(5) Uani d . 1 . . C
H3A 0.9848 0.2537 0.0468 0.050 Uiso calc R 1 . . H
C11 0.58196(17) 0.5938(3) -0.0773(2) 0.0533(6) Uani d . 1 . . C
H11 0.5580 0.5182 -0.0389 0.064 Uiso calc R 1 . . H
C12 0.50703(19) 0.6897(3) -0.1505(2) 0.0636(7) Uani d . 1 . . C
H12 0.4323 0.6799 -0.1609 0.076 Uiso calc R 1 . . H
C13 0.5417(2) 0.7990(3) -0.2077(2) 0.0634(7) Uani d . 1 . . C
H13 0.4904 0.8633 -0.2573 0.076 Uiso calc R 1 . . H
C14 0.6523(2) 0.8153(3) -0.1930(2) 0.0631(7) Uani d . 1 . . C
H14 0.6753 0.8899 -0.2328 0.076 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) 0.0345(2) 0.0340(3) -0.00012(19) 0.0109(2) -0.00078(19)
C1 0.0310(9) 0.0317(8) 0.0290(9) -0.0012(7) 0.0097(7) -0.0040(7)
C2 0.0296(8) 0.0320(9) 0.0292(9) -0.0003(7) 0.0089(7) -0.0024(7)
O1 0.0327(7) 0.0583(9) 0.0627(10) -0.0071(6) 0.0103(7) 0.0207(8)
C7 0.0352(9) 0.0335(9) 0.0364(11) -0.0058(7) 0.0127(8) -0.0007(8)
C8 0.0307(9) 0.0313(8) 0.0335(10) -0.0030(7) 0.0087(8) 0.0017(7)
C10 0.0389(10) 0.0320(9) 0.0372(11) 0.0005(7) 0.0156(8) -0.0029(7)
O2 0.0877(12) 0.0609(9) 0.0396(9) 0.0154(8) 0.0325(9) 0.0047(7)
O3 0.0396(8) 0.0751(11) 0.0701(11) -0.0114(7) 0.0140(8) 0.0328(9)
C6 0.0445(11) 0.0358(9) 0.0391(11) 0.0001(8) 0.0153(9) 0.0039(8)
O4 0.0388(8) 0.0448(8) 0.0716(11) -0.0100(6) -0.0001(7) -0.0062(7)
C5 0.0437(11) 0.0455(11) 0.0423(12) 0.0125(8) 0.0096(10) 0.0078(9)
C9 0.0571(13) 0.0499(11) 0.0360(11) 0.0068(10) 0.0196(10) 0.0037(9)
C15 0.0482(12) 0.0441(11) 0.0604(15) -0.0039(9) 0.0224(11) 0.0077(10)
C4 0.0297(9) 0.0540(12) 0.0528(13) 0.0051(8) 0.0081(9) 0.0039(10)
C3 0.0325(9) 0.0422(10) 0.0488(12) -0.0020(8) 0.0126(9) 0.0043(9)
C11 0.0461(12) 0.0499(12) 0.0715(16) 0.0034(10) 0.0302(11) 0.0077(11)
C12 0.0425(12) 0.0588(14) 0.0848(19) 0.0100(10) 0.0154(13) -0.0040(13)
C13 0.0707(17) 0.0514(13) 0.0537(15) 0.0186(12) 0.0025(13) 0.0002(11)
C14 0.0806(18) 0.0477(13) 0.0603(16) 0.0029(12) 0.0230(13) 0.0158(11)
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 O4 . 1.434(2) y
S1 O2 . 1.434(2) y
S1 C10 . 1.7656(19) ?
S1 C8 . 1.8074(18) ?
C1 C6 . 1.399(2) ?
C1 C2 . 1.412(2) ?
C1 C7 . 1.494(2) ?
C2 C3 . 1.399(2) ?
C2 C8 . 1.517(2) ?
O1 C7 . 1.218(2) y
C7 O3 . 1.309(2) y
C8 C9 . 1.528(3) ?
C8 H8 . 0.9800 ?
C10 C15 . 1.382(3) ?
C10 C11 . 1.384(3) ?
O3 H3 . 0.8200 ?
C6 C5 . 1.381(3) ?
C6 H6 . 0.9300 ?
C5 C4 . 1.371(3) ?
C5 H5 . 0.9300 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C15 C14 . 1.382(3) ?
C15 H15 . 0.9300 ?
C4 C3 . 1.382(3) ?
C4 H4 . 0.9300 ?
C3 H3A . 0.9300 ?
C11 C12 . 1.373(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.359(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.380(3) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?