#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200413.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_2200413
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o602
_journal_page_last  o603
_publ_section_title
;
3-Amino-4H-pyrido[2,3-e]-1,2,4-thiadiazine 1,1-dioxide
;
loop_
_publ_author_name
  "Dupont, L\'eon"
  'De Tullio, Pascal'
  "Boverie, St\'ephane"
  'Pirotte, Bernard'
_chemical_formula_moiety  'C6 H6 N4 O2 S'
_chemical_formula_sum  'C6 H6 N4 O2 S'
_chemical_formula_iupac  'C6 H6 N4 O2 S'
_chemical_formula_weight  198.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
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'
  '-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  9.7545(6)
_cell_length_b  12.0427(9)
_cell_length_c  13.5242(18)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1588.7(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.657
_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
  S1  .25128(6)  .15663(5)  .15784(4)  .0349(3) Uani d . 1 . . S
  N2  .2634(2)  .23379(17)  .06191(16)  .0375(6) Uani d . 1 . . N
  C3  .3872(2)  .2671(2)  .03169(17)  .0342(6) Uani d . 1 . . C
  N4  .5058(2)  .21512(17)  .05706(17)  .0365(6) Uani d . 1 . . N
  H4  .579(3)  .233(2)  .0290(19)  .044 Uiso d . 1 . . H
  C5  .5073(2)  .1097(2)  .10053(17)  .0327(6) Uani d . 1 . . C
  N6  .6239(2)  .05258(17)  .09079(14)  .0362(5) Uani d . 1 . . N
  C7  .6238(3)  -.0509(2)  .12950(19)  .0390(6) Uani d . 1 . . C
  H7  .7044  -.0919  .1255  .047 Uiso calc R 1 . . H
  C8  .5124(3)  -.0996(2)  .17444(19)  .0417(7) Uani d . 1 . . C
  H8  .5177  -.1717  .1988  .050 Uiso calc R 1 . . H
  C9  .3936(3)  -.0398(2)  .18253(19)  .0399(6) Uani d . 1 . . C
  H9  .3158  -.0710  .2110  .048 Uiso calc R 1 . . H
  C10  .3920(3)  .06849(19)  .14730(17)  .0323(6) Uani d . 1 . . C
  N11  .3949(3)  .35321(18)  -.02874(18)  .0446(6) Uani d . 1 . . N
  H111  .316(3)  .381(2)  -.044(2)  .054 Uiso d . 1 . . H
  H112  .474(3)  .369(2)  -.063(2)  .054 Uiso d . 1 . . H
  O1  .12740(19)  .09326(15)  .14953(14)  .0489(5) Uani d . 1 . . O
  O2  .26608(18)  .21993(15)  .24652(13)  .0471(5) Uani d . 1 . . O
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  .0324(4)  .0353(4)  .0369(4)  .0001(3)  .0012(3)  .0056(3)
  N2  .0336(11)  .0383(12)  .0406(12)  .0034(10)  .0021(10)  .0110(10)
  C3  .0324(13)  .0344(13)  .0357(13)  .0016(12)  -.0001(11)  .0011(12)
  N4  .0325(12)  .0343(12)  .0426(13)  -.0029(9)  .0013(10)  .0065(11)
  C5  .0356(14)  .0319(14)  .0306(13)  -.0020(11)  -.0055(11)  -.0037(11)
  N6  .0351(12)  .0366(12)  .0368(13)  .0026(10)  -.0053(9)  -.0015(9)
  C7  .0438(15)  .0353(14)  .0379(14)  .0095(13)  -.0095(12)  -.0052(11)
  C8  .0500(17)  .0325(14)  .0425(15)  .0005(12)  -.0039(13)  .0014(12)
  C9  .0431(15)  .0353(13)  .0411(15)  -.0029(13)  -.0004(12)  .0067(12)
  C10  .0338(14)  .0322(13)  .0311(13)  -.0012(11)  -.0036(10)  -.0020(10)
  N11  .0356(13)  .0431(14)  .0552(15)  .0048(11)  .0055(11)  .0190(11)
  O1  .0344(10)  .0504(11)  .0620(13)  -.0066(9)  -.0048(8)  .0180(9)
  O2  .0537(11)  .0494(10)  .0382(10)  .0061(9)  .0043(9)  -.0031(10)
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 . 1.4285(19) ?
  S1 O1 . 1.4336(19) ?
  S1 N2 . 1.600(2) ?
  S1 C10 . 1.741(2) ?
  N2 C3 . 1.336(3) ?
  C3 N11 . 1.323(3) ?
  C3 N4 . 1.359(3) ?
  N4 C5 . 1.399(3) ?
  N4 H4 .  .84(3) ?
  C5 N6 . 1.335(3) ?
  C5 C10 . 1.382(3) ?
  N6 C7 . 1.351(3) ?
  C7 C8 . 1.377(4) ?
  C7 H7 .  .930 ?
  C8 C9 . 1.369(4) ?
  C8 H8 .  .930 ?
  C9 C10 . 1.389(4) ?
  C9 H9 .  .930 ?
  N11 H111 .  .86(3) ?
  N11 H112 .  .92(3) ?
_cod_database_code 2200413