#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007440.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_2007440
_journal_data_validation_number  ?
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  954
_journal_page_last  955
_publ_section_title
;
m-(p-Tolylsulfonyloxy)aniline
;
loop_
_publ_author_name
  'Shyamaprosad Goswami'
  'Ajit Kumar Mahapatra'
  'Gur Dayal Nigam'
  'Kandasamy Chinnakali'
  'Ibrahim Abdul Razak'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'C13 H13 N O3 S'
_chemical_formula_sum  'C13 H13 N O3 S'
_chemical_formula_weight  263.30
_chemical_melting_point  378K
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  9.9807(7)
_cell_length_b  7.5585(6)
_cell_length_c  17.0244(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.196(7)
_cell_angle_gamma  90.00
_cell_volume  1284.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.362
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .039
_refine_ls_wR_factor_obs  .097
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .71756(5)  .03488(8)  .64542(3)  .0607(2) Uani d . 1 . S
  O1  .67172(13)  .2341(2)  .63471(7)  .0653(4) Uani d . 1 . O
  O2  .68457(14)  -.0646(2)  .57720(8)  .0727(4) Uani d . 1 . O
  O3  .66105(15)  -.0131(3)  .71904(8)  .0884(5) Uani d . 1 . O
  N1  .5312(2)  .3700(3)  .37134(13)  .0777(6) Uani d . 1 . N
  C1  .6215(2)  .3880(3)  .43122(11)  .0564(4) Uani d . 1 . C
  C2  .7325(2)  .4986(3)  .42357(14)  .0680(5) Uani d . 1 . C
  C3  .8209(2)  .5187(3)  .48529(15)  .0780(7) Uani d . 1 . C
  C4  .8048(2)  .4303(3)  .55525(14)  .0705(6) Uani d . 1 . C
  C5  .6956(2)  .3200(3)  .56121(10)  .0557(4) Uani d . 1 . C
  C6  .6042(2)  .2967(3)  .50171(11)  .0557(4) Uani d . 1 . C
  C7  .8926(2)  .0454(2)  .65475(9)  .0504(4) Uani d . 1 . C
  C8  .9720(2)  -.0375(3)  .60045(10)  .0594(5) Uani d . 1 . C
  C9 1.1095(2)  -.0340(3)  .60965(12)  .0676(5) Uani d . 1 . C
  C10 1.1692(2)  .0513(3)  .67233(12)  .0634(5) Uani d . 1 . C
  C11 1.0865(2)  .1323(3)  .72666(14)  .0731(6) Uani d . 1 . C
  C12  .9489(2)  .1297(3)  .71898(13)  .0671(5) Uani d . 1 . C
  C13 1.3198(3)  .0534(5)  .6829(3)  .0990(10) Uani d . 1 . C
  H1N1  .551(2)  .412(3)  .3291(13)  .082(8) Uiso d . 1 . H
  H2N1  .468(3)  .310(4)  .3772(13)  .088(9) Uiso d . 1 . H
  H2  .743(2)  .561(3)  .3758(12)  .083(7) Uiso d . 1 . H
  H3  .890(2)  .590(3)  .4770(12)  .077(7) Uiso d . 1 . H
  H4  .864(2)  .442(3)  .5971(11)  .074(6) Uiso d . 1 . H
  H6  .5322(18)  .226(3)  .5091(9)  .050(5) Uiso d . 1 . H
  H8  .928(2)  -.095(3)  .5575(12)  .077(6) Uiso d . 1 . H
  H9 1.159(2)  -.090(3)  .5761(12)  .084(7) Uiso d . 1 . H
  H11 1.120(2)  .184(3)  .7703(12)  .083(7) Uiso d . 1 . H
  H12  .8959(19)  .180(3)  .7546(11)  .073(6) Uiso d . 1 . H
  H13A 1.346(5)  .067(7)  .637(2)  .20(2)  Uiso d . 1 . H
  H13B 1.360(4)  -.044(6)  .709(2)  .177(16) Uiso d . 1 . H
  H13C 1.353(4)  .158(6)  .706(2)  .193(18) Uiso d . 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  .0480(2)  .0712(3)  .0628(3)  -.0001(2)  .0047(2)  .0076(2)
  O1  .0604(7)  .0759(10)  .0595(7)  .0164(7)  .0062(6)  -.0031(6)
  O2  .0639(8)  .0693(9)  .0849(9)  -.0096(7)  -.0099(7)  -.0049(7)
  O3  .0616(8)  .1245(15)  .0793(9)  .0023(9)  .0175(7)  .0319(9)
  N1  .0715(13)  .0864(15)  .0750(13)  -.0125(11)  -.0143(10)  .0136(11)
  C1  .0500(10)  .0515(10)  .0676(11)  .0060(8)  -.0030(8)  -.0019(9)
  C2  .0648(12)  .0587(12)  .0804(13)  -.0038(10)  -.0030(10)  .0115(11)
  C3  .0640(12)  .0631(14)  .107(2)  -.0177(11)  -.0092(12)  .0082(13)
  C4  .0627(12)  .0671(14)  .0815(14)  -.0044(11)  -.0150(11)  -.0063(11)
  C5  .0508(9)  .0544(11)  .0619(10)  .0106(9)  .0022(8)  -.0046(8)
  C6  .0427(9)  .0539(11)  .0705(11)  .0016(9)  .0023(8)  -.0025(9)
  C7  .0482(9)  .0503(10)  .0526(9)  .0013(8)  .0018(7)  .0017(8)
  C8  .0583(10)  .0712(13)  .0485(9)  .0035(10)  .0002(8)  -.0039(9)
  C9  .0555(10)  .0798(15)  .0674(12)  .0135(11)  .0089(9)  -.0023(11)
  C10  .0520(10)  .0527(11)  .0855(13)  .0029(9)  -.0056(9)  .0069(10)
  C11  .0703(14)  .0627(13)  .0860(14)  -.0006(11)  -.0187(11)  -.0192(12)
  C12  .0649(12)  .0652(13)  .0712(12)  .0050(11)  .0018(10)  -.0178(11)
  C13  .0546(13)  .086(2)  .157(3)  .0046(14)  -.018(2)  .005(2)
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 . 1.4214(15) yes
  S1 O3 . 1.4232(14) yes
  S1 O1 . 1.584(2) yes
  S1 C7 . 1.756(2) yes
  O1 C5 . 1.431(2) yes
  N1 C1 . 1.365(3) yes
  C1 C2 . 1.394(3) ?
  C1 C6 . 1.396(3) ?
  C2 C3 . 1.378(3) ?
  C3 C4 . 1.375(3) ?
  C4 C5 . 1.377(3) ?
  C5 C6 . 1.372(2) ?
  C7 C8 . 1.370(3) ?
  C7 C12 . 1.383(3) ?
  C8 C9 . 1.381(3) ?
  C9 C10 . 1.381(3) ?
  C10 C11 . 1.384(3) ?
  C10 C13 . 1.513(3) ?
  C11 C12 . 1.380(3) ?