data_2200016
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o68
_journal_page_last  o69
_publ_section_title
;
N,N-Ethylenebis(p-toluenesulfonamide)
;
loop_
_publ_author_name
  'Gajadhar-Plummer, Alison S.'
  'Kahwa, Ishenkumba A.'
  'Mague, Joel T.'
_chemical_formula_moiety  'C16 H20 N2 O4 S2'
_chemical_formula_sum  'C16 H20 N2 O4 S2'
_chemical_formula_iupac  'C16 H20 N2 O4 S2'
_chemical_formula_weight  368.46
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  5.8070(12)
_cell_length_b  8.0970(16)
_cell_length_c  18.513(4)
_cell_angle_alpha  90.00
_cell_angle_beta  98.35(3)
_cell_angle_gamma  90.00
_cell_volume  861.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.421
_exptl_crystal_density_meas  1.4
_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
  S  .33227(9)  .80920(6)  .06633(3)  .04226(19) Uani d . 1 . . S
  O1  .2802(3)  .97684(18)  .04401(9)  .0550(4) Uani d . 1 . . O
  O2  .1456(3)  .69995(18)  .07434(9)  .0561(4) Uani d . 1 . . O
  N  .4804(3)  .7309(2)  .00746(9)  .0449(4) Uani d . 1 . . N
  H1N  .5024  .7853  -.0309  .054 Uiso calc R 1 . . H
  C1  .5770(4)  .5640(2)  .02103(12)  .0456(5) Uani d . 1 . . C
  H1A  .5922  .5398  .0728  .055 Uiso calc R 1 . . H
  H1B  .7310  .5594  .0066  .055 Uiso calc R 1 . . H
  C2  .5207(3)  .8128(2)  .15055(11)  .0399(4) Uani d . 1 . . C
  C3  .4609(4)  .7327(3)  .21059(12)  .0505(5) Uani d . 1 . . C
  H3  .3205  .6761  .2073  .061 Uiso calc R 1 . . H
  C4  .6108(4)  .7367(3)  .27609(13)  .0559(6) Uani d . 1 . . C
  H4  .5692  .6832  .3168  .067 Uiso calc R 1 . . H
  C5  .8209(4)  .8189(3)  .28171(12)  .0505(5) Uani d . 1 . . C
  C6  .8781(4)  .8988(3)  .22000(13)  .0547(6) Uani d . 1 . . C
  H6 1.0185  .9555  .2231  .066 Uiso calc R 1 . . H
  C7  .7313(4)  .8958(3)  .15454(12)  .0483(5) Uani d . 1 . . C
  H7  .7726  .9484  .1137  .058 Uiso calc R 1 . . H
  C8  .9848(5)  .8232(4)  .35324(16)  .0740(8) Uani d . 1 . . C
  H8A  .9623  .9241  .3785  .096 Uiso calc R 1 . . H
  H8B 1.1427  .8173  .3437  .096 Uiso calc R 1 . . H
  H8C  .9531  .7309  .3829  .096 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
  S  .0402(3)  .0297(3)  .0558(3)  -.00112(19)  .0031(2)  .0008(2)
  O1  .0561(9)  .0335(8)  .0741(10)  .0082(6)  .0050(7)  .0062(7)
  O2  .0420(8)  .0489(9)  .0758(11)  -.0110(7)  .0033(7)  .0007(7)
  N  .0554(10)  .0306(8)  .0478(9)  .0005(7)  .0048(8)  .0018(7)
  C1  .0472(11)  .0342(10)  .0530(11)  .0020(9)  -.0006(9)  -.0043(8)
  C2  .0390(9)  .0291(9)  .0518(10)  -.0003(7)  .0067(8)  -.0037(8)
  C3  .0481(12)  .0424(11)  .0612(13)  -.0070(9)  .0093(10)  .0036(9)
  C4  .0645(14)  .0487(12)  .0544(12)  .0003(11)  .0086(11)  .0048(10)
  C5  .0553(13)  .0389(11)  .0555(12)  .0099(9)  .0024(10)  -.0120(9)
  C6  .0419(11)  .0478(13)  .0735(14)  -.0060(9)  .0047(10)  -.0149(11)
  C7  .0469(11)  .0409(11)  .0580(12)  -.0083(9)  .0105(9)  -.0015(9)
  C8  .0754(17)  .0687(17)  .0707(16)  .0133(13)  -.0138(13)  -.0199(13)
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
  S O2 . 1.4236(16) ?
  S O1 . 1.4382(15) ?
  S N . 1.6134(19) ?
  S C2 . 1.770(2) ?
  N C1 . 1.470(2) ?
  C1 C1 3_665 1.510(4) ?
  C2 C3 . 1.374(3) ?
  C2 C7 . 1.388(3) ?
  C3 C4 . 1.386(3) ?
  C4 C5 . 1.381(3) ?
  C5 C6 . 1.395(3) ?
  C5 C8 . 1.515(3) ?
  C6 C7 . 1.377(3) ?