#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200698.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_2200698
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1109
_journal_page_last  o1110
_publ_section_title
;
exo-3,6-Dihydro-3-methyl-2-(toluene-4-sulfonyl)-1\l^4^,2-thiazine 1-oxide
;
loop_
_publ_author_name
  'Hansen, Lars Kr.'
  'Bayer, Annette'
  'Gautun, Odd R.'
_chemical_formula_moiety  'C12 H15 N O3 S2'
_chemical_formula_sum  'C12 H15 N O3 S2'
_chemical_formula_iupac  'C12 H15 N O3 S2'
_chemical_formula_weight  285.37
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  8.277(2)
_cell_length_b  9.723(2)
_cell_length_c  16.500(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1327.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.427
_diffrn_ambient_temperature  298(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  .74634(13)  .66531(11)  .34097(7)  .0440(3) Uani d . 1 . . S
  S2  .43335(12)  .76310(10)  .39203(7)  .0402(3) Uani d . 1 . . S
  O2  .2908(4)  .7647(4)  .3433(2)  .0624(11) Uani d . 1 . . O
  O3  .4625(5)  .6472(3)  .4432(2)  .0576(10) Uani d . 1 . . O
  N1  .5910(4)  .7800(3)  .3331(2)  .0362(7) Uani d . 1 . . N
  O1  .7622(5)  .5939(4)  .2627(2)  .0640(10) Uani d . 1 . . O
  C1  .9025(5)  .7917(6)  .3437(3)  .0550(13) Uani d . 1 . . C
  H1A  .9109  .8265  .3986  .072 Uiso calc R 1 . . H
  H1B 1.0041  .7472  .3307  .072 Uiso calc R 1 . . H
  C2  .8808(7)  .9100(6)  .2883(3)  .0563(13) Uani d . 1 . . C
  H2  .9730  .9601  .2754  .073 Uiso calc R 1 . . H
  C3  .7485(8)  .9504(5)  .2566(3)  .0534(12) Uani d . 1 . . C
  H3  .7531 1.0284  .2241  .069 Uiso calc R 1 . . H
  C4  .5847(6)  .8831(5)  .2667(2)  .0449(10) Uani d . 1 . . C
  H4  .5095  .9553  .2839  .058 Uiso calc R 1 . . H
  C5  .5206(8)  .8254(7)  .1887(3)  .0687(16) Uani d . 1 . . C
  H5A  .5838  .7469  .1731  .096 Uiso calc R 1 . . H
  H5B  .5268  .8942  .1471  .096 Uiso calc R 1 . . H
  H5C  .4100  .7980  .1959  .096 Uiso calc R 1 . . H
  C6  .4325(5)  .9148(4)  .4517(2)  .0350(8) Uani d . 1 . . C
  C7  .5624(6)  .9424(5)  .5011(2)  .0501(11) Uani d . 1 . . C
  H7  .6520  .8847  .5010  .065 Uiso calc R 1 . . H
  C8  .5584(7) 1.0562(6)  .5506(3)  .0592(14) Uani d . 1 . . C
  H8  .6461 1.0754  .5839  .077 Uiso calc R 1 . . H
  C9  .4249(7) 1.1427(5)  .5513(3)  .0499(11) Uani d . 1 . . C
  C10  .3004(6) 1.1126(5)  .5015(3)  .0541(12) Uani d . 1 . . C
  H10  .2107 1.1702  .5015  .070 Uiso calc R 1 . . H
  C11  .3002(6)  .9994(5)  .4505(3)  .0472(11) Uani d . 1 . . C
  H11  .2131  .9815  .4165  .061 Uiso calc R 1 . . H
  C12  .4215(9) 1.2674(7)  .6070(4)  .0819(19) Uani d . 1 . . C
  H12A  .3657 1.2443  .6561  .115 Uiso calc R 1 . . H
  H12B  .3666 1.3418  .5805  .115 Uiso calc R 1 . . H
  H12C  .5301 1.2947  .6195  .115 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  .0320(5)  .0395(5)  .0605(7)  .0075(5)  .0027(5)  .0082(5)
  S2  .0263(5)  .0362(5)  .0579(6)  -.0050(4)  .0082(4)  -.0070(4)
  O2  .0237(14)  .072(2)  .092(3)  -.0072(16)  -.0037(15)  -.034(2)
  O3  .065(2)  .0373(16)  .070(2)  -.0059(17)  .0250(19)  .0081(15)
  N1  .0285(16)  .0340(17)  .0462(17)  .0025(15)  .0051(14)  .0036(16)
  O1  .049(2)  .0509(18)  .092(3)  .0104(19)  .011(2)  -.0201(18)
  C1  .027(2)  .074(3)  .064(3)  -.010(2)  -.003(2)  -.001(3)
  C2  .057(3)  .051(3)  .062(3)  -.022(3)  .009(3)  -.004(2)
  C3  .066(3)  .036(2)  .057(3)  -.002(3)  .014(3)  .0043(19)
  C4  .046(2)  .044(2)  .045(2)  .013(2)  .002(2)  .0128(19)
  C5  .063(4)  .083(4)  .061(3)  .004(3)  -.016(3)  .006(3)
  C6  .0251(17)  .0352(17)  .045(2)  -.0008(17)  .0009(17)  -.0038(16)
  C7  .034(2)  .056(3)  .059(3)  .008(2)  -.006(2)  -.007(2)
  C8  .051(3)  .070(3)  .056(3)  -.004(3)  -.009(2)  -.015(2)
  C9  .055(3)  .048(2)  .046(2)  -.007(2)  .006(2)  -.010(2)
  C10  .049(3)  .048(2)  .065(3)  .011(2)  -.001(2)  -.009(2)
  C11  .035(2)  .044(2)  .063(3)  .005(2)  -.0063(19)  -.009(2)
  C12  .078(4)  .078(4)  .090(4)  -.011(4)  .009(4)  -.044(4)
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 O1 . 1.473(4) ?
  S1 N1 . 1.707(3) ?
  S1 C1 . 1.784(5) ?
  S2 O2 . 1.428(3) ?
  S2 O3 . 1.428(3) ?
  S2 N1 . 1.635(3) ?
  S2 C6 . 1.773(4) ?
  N1 C4 . 1.486(5) ?
  C1 C2 . 1.479(7) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.276(8) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.515(8) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.502(7) ?
  C4 H4 .  .9800 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  C6 C11 . 1.370(6) ?
  C6 C7 . 1.376(6) ?
  C7 C8 . 1.376(7) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.389(8) ?
  C8 H8 .  .9300 ?
  C9 C10 . 1.350(7) ?
  C9 C12 . 1.521(6) ?
  C10 C11 . 1.386(7) ?
  C10 H10 .  .9300 ?
  C11 H11 .  .9300 ?
  C12 H12A .  .9600 ?
  C12 H12B .  .9600 ?
  C12 H12C .  .9600 ?
_cod_database_code 2200698