#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011598.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_2011598
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1484
_journal_page_last  1486
_publ_section_title
;
Two N-ortho-nitrobenzenesulfonyl \a,\a-disubstituted amino acid adducts
;
loop_
_publ_author_name
  'Hammarstr\"om, Lars G. J. '
  'Zhang, Tao'
  "Girald\'es, Jos\'e"
  'McLaughlin, Mark L.'
  'Billodeaux, Damon R.'
  'Fronczek, Frank R.'
_chemical_formula_moiety  'C10 H12 N2 O6 S'
_chemical_formula_sum  'C10 H12 N2 O6 S'
_chemical_formula_weight  288.28
_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  11.665(3)
_cell_length_b  10.614(2)
_cell_length_c  11.121(4)
_cell_angle_alpha  90
_cell_angle_beta  117.80(2)
_cell_angle_gamma  90
_cell_volume  1217.9(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.572
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  .72056(4)  .74709(4)  .66517(4)  .01288(11) Uani d . 1 . . S
  O1  .73513(12)  .63104(13)  .73690(13)  .0188(3) Uani d . 1 . . O
  O2  .69106(12)  .86147(12)  .71433(13)  .0189(3) Uani d . 1 . . O
  O3  .98574(12)  .85716(12)  .91026(12)  .0152(3) Uani d . 1 . . O
  O4  .94016(12) 1.05851(11)  .84208(12)  .0149(3) Uani d . 1 . . O
  O5  .78235(12)  .53798(12)  .52256(14)  .0204(3) Uani d . 1 . . O
  O6  .62615(13)  .40202(12)  .44478(14)  .0227(3) Uani d . 1 . . O
  N1  .84935(14)  .77553(14)  .65117(15)  .0147(3) Uani d . 1 . . N
  N2  .66683(14)  .50992(14)  .46771(15)  .0146(3) Uani d . 1 . . N
  C1  .94529(15)  .94668(16)  .81806(16)  .0121(3) Uani d . 1 . . C
  C2  .91241(16)  .89947(16)  .67511(16)  .0131(3) Uani d . 1 . . C
  C3  .59119(16)  .72314(16)  .49805(16)  .0129(3) Uani d . 1 . . C
  C4  .49572(17)  .81608(17)  .44523(18)  .0165(3) Uani d . 1 . . C
  H4  .5051  .8910  .4956  .020 Uiso calc R 1 . . H
  C5  .38713(17)  .80018(19)  .31969(19)  .0200(4) Uani d . 1 . . C
  H5  .3241  .8652  .2840  .024 Uiso calc R 1 . . H
  C6  .37020(17)  .69041(19)  .24650(18)  .0198(4) Uani d . 1 . . C
  H6  .296  .6804  .1605  .024 Uiso calc R 1 . . H
  C7  .46168(16)  .59461(18)  .29862(17)  .0168(4) Uani d . 1 . . C
  H7  .4492  .5178  .2502  .020 Uiso calc R 1 . . H
  C8  .57152(16)  .61270(16)  .42241(17)  .0134(3) Uani d . 1 . . C
  C9 1.04188(17)  .87881(18)  .6737(2)  .0189(4) Uani d . 1 . . C
  H9A 1.0929  .8158  .7424  .028 Uiso calc R 1 . . H
  H9B 1.0899  .9584  .6942  .028 Uiso calc R 1 . . H
  H9C 1.0256  .8490  .5837  .028 Uiso calc R 1 . . H
  C10  .82947(18)  .99529(18)  .56642(18)  .0191(4) Uani d . 1 . . C
  H10A  .8111  .9634  .4765  .029 Uiso calc R 1 . . H
  H10B  .8763 1.0754  .5835  .029 Uiso calc R 1 . . H
  H10C  .7478 1.0085  .5696  .029 Uiso calc R 1 . . H
  H3O 1.010(3)  .894(3)  .991(3)  .053(9) Uiso d . 1 . . H
  H1N  .887(2)  .716(2)  .648(3)  .034(7) 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
  S  .01306(19)  .0156(2)  .01038(19)  -.00238(15)  .00576(15)  -.00250(15)
  O1  .0188(6)  .0226(7)  .0142(6)  -.0027(5)  .0071(5)  .0032(5)
  O2  .0184(6)  .0227(7)  .0172(6)  -.0025(5)  .0097(5)  -.0081(5)
  O3  .0194(6)  .0140(6)  .0105(6)  -.0020(5)  .0055(5)  -.0017(5)
  O4  .0181(6)  .0134(6)  .0116(6)  .0001(5)  .0054(5)  -.0013(5)
  O5  .0135(6)  .0189(6)  .0243(7)  .0004(5)  .0050(5)  -.0030(5)
  O6  .0277(7)  .0129(6)  .0289(7)  -.0044(5)  .0145(6)  -.0041(5)
  N1  .0144(7)  .0138(7)  .0174(7)  -.0035(5)  .0085(6)  -.0057(6)
  N2  .0173(7)  .0150(7)  .0130(7)  -.0008(5)  .0084(6)  -.0026(5)
  C1  .0105(7)  .0145(8)  .0107(7)  -.0017(6)  .0045(6)  -.0008(6)
  C2  .0150(7)  .0140(8)  .0097(7)  -.0030(6)  .0053(6)  -.0023(6)
  C3  .0119(7)  .0151(8)  .0108(7)  -.0020(6)  .0044(6)  -.0006(6)
  C4  .0170(8)  .0154(8)  .0177(8)  -.0005(6)  .0086(7)  -.0006(7)
  C5  .0153(8)  .0228(9)  .0198(9)  .0042(7)  .0065(7)  .0039(7)
  C6  .0137(8)  .0299(10)  .0125(8)  -.0019(7)  .0034(6)  -.0007(7)
  C7  .0159(8)  .0213(9)  .0136(8)  -.0043(6)  .0072(7)  -.0041(7)
  C8  .0138(7)  .0131(7)  .0143(7)  -.0014(6)  .0074(6)  -.0003(6)
  C9  .0186(8)  .0201(9)  .0217(9)  -.0042(7)  .0126(7)  -.0057(7)
  C10  .0257(9)  .0186(9)  .0115(8)  -.0004(7)  .0075(7)  -.0002(7)
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 O1 . 1.4338(13) y
  S O2 . 1.4376(13) y
  S N1 . 1.6096(16) y
  S C3 . 1.7832(18) y
  O3 C1 . 1.314(2) y
  O3 H3O .  .90(3) ?
  O4 C1 . 1.224(2) y
  O5 N2 . 1.2287(18) ?
  O6 N2 . 1.2203(19) ?
  N1 C2 . 1.470(2) ?
  N1 H1N .  .78(3) ?
  N2 C8 . 1.469(2) ?
  C1 C2 . 1.535(2) ?
  C2 C10 . 1.530(2) ?
  C2 C9 . 1.533(2) ?
  C3 C4 . 1.396(2) ?
  C3 C8 . 1.398(2) ?
  C4 C5 . 1.390(3) ?
  C4 H4 .  .95 ?
  C5 C6 . 1.382(3) ?
  C5 H5 .  .95 ?
  C6 C7 . 1.390(3) ?
  C6 H6 .  .95 ?
  C7 C8 . 1.389(2) ?
  C7 H7 .  .95 ?
  C9 H9A .  .98 ?
  C9 H9B .  .98 ?
  C9 H9C .  .98 ?
  C10 H10A .  .98 ?
  C10 H10B .  .98 ?
  C10 H10C .  .98 ?