#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012521.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_2012521
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o69
_journal_page_last  o71
_publ_section_title
;
Crystal structures of N-(3,4-methylenedioxy)
benzylidene hydrazino methylthiazole and its reduction
product, N-(3,4-methylenedioxy)
benzylidene hydrazino methyl dihydrothiazole.
;
loop_
_publ_author_name
  'Wouters, Johan'
  'Norberg, Bernadette'
  'Guccione, Salvatore'
_chemical_formula_moiety  'C12 H13 N3 O2 S'
_chemical_formula_sum  'C12 H13 N3 O2 S'
_chemical_formula_weight  263.32
_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,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  14.7380(10)
_cell_length_b  5.7500(10)
_cell_length_c  15.8980(10)
_cell_angle_alpha  90
_cell_angle_beta  105.020(10)
_cell_angle_gamma  90
_cell_volume  1301.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.344
_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
  C0  -.19889(19)  .2577(7)  .0887(2)  .1012(11) Uani d . 1 . . C
  H0A  -.2273  .1440  .0457  .152 Uiso calc R 1 . . H
  H0B  -.2469  .3537  .1015  .152 Uiso calc R 1 . . H
  H0C  -.1648  .1803  .1408  .152 Uiso calc R 1 . . H
  C1  -.08248(17)  .5943(5)  .11810(16)  .0692(6) Uani d . 1 . . C
  H1A  -.1205  .6380  .1571  .074(7) Uiso calc R 1 . . H
  H1B  -.0718  .7317  .0866  .092(9) Uiso calc R 1 . . H
  C2  -.13261(16)  .4067(5)  .05427(16)  .0672(6) Uani d . 1 . . C
  H2  -.1673  .4809  .0000  .085(9) Uiso calc R 1 . . H
  N3  -.05820(12)  .2663(3)  .03746(12)  .0596(5) Uani d . 1 . . N
  H3  -.0687  .1533  -.0003  .050 Uiso d . 1 . . H
  C4  .02269(13)  .2579(4)  .09979(12)  .0495(4) Uani d . 1 . . C
  S5  .02832(4)  .47341(10)  .17933(3)  .0597(2) Uani d . 1 . . S
  N6  .08724(11)  .1051(3)  .10000(11)  .0548(4) Uani d . 1 . . N
  N7  .16639(11)  .1413(3)  .16895(10)  .0514(4) Uani d . 1 . . N
  C8  .22709(13)  -.0193(3)  .17883(13)  .0506(4) Uani d . 1 . . C
  H8  .2158  -.1543  .1389  .050 Uiso d . 1 . . H
  C9  .31637(13)  -.0098(3)  .24518(12)  .0458(4) Uani d . 1 . . C
  C10  .33979(13)  .1817(3)  .30242(12)  .0475(4) Uani d . 1 . . C
  H10  .2984  .3049  .3005  .057 Uiso calc R 1 . . H
  C11  .42579(13)  .1774(3)  .36064(11)  .0469(4) Uani d . 1 . . C
  O12  .46423(10)  .3403(3)  .42296(10)  .0628(4) Uani d . 1 . . O
  C13  .55967(15)  .2700(4)  .45742(14)  .0612(5) Uani d . 1 . . C
  H13A  .6013  .3749  .4376  .073 Uiso calc R 1 . . H
  H13B  .5758  .2741  .5206  .073 Uiso calc R 1 . . H
  O14  .56982(11)  .0399(3)  .42813(10)  .0639(4) Uani d . 1 . . O
  C15  .48911(13)  -.0032(3)  .36400(12)  .0485(4) Uani d . 1 . . C
  C16  .46836(14)  -.1908(4)  .31048(12)  .0522(5) Uani d . 1 . . C
  H16  .5107  -.3123  .3134  .063 Uiso calc R 1 . . H
  C17  .38013(13)  -.1920(3)  .25082(12)  .0501(4) Uani d . 1 . . C
  H17  .3633  -.3185  .2136  .060 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
  C0  .0680(15)  .128(3)  .112(2)  -.0048(17)  .0307(16)  -.036(2)
  C1  .0724(13)  .0618(13)  .0698(14)  .0151(11)  .0118(11)  -.0135(12)
  C2  .0606(12)  .0721(14)  .0626(12)  .0180(11)  .0046(10)  -.0121(11)
  N3  .0522(9)  .0648(10)  .0561(9)  .0057(8)  .0039(7)  -.0207(8)
  C4  .0517(9)  .0518(10)  .0446(9)  -.0034(8)  .0121(8)  -.0083(8)
  S5  .0721(4)  .0556(3)  .0467(3)  .0055(2)  .0065(2)  -.0135(2)
  N6  .0482(8)  .0623(10)  .0503(9)  .0018(7)  .0062(7)  -.0169(8)
  N7  .0485(8)  .0574(9)  .0459(8)  -.0021(7)  .0078(6)  -.0106(7)
  C8  .0520(10)  .0534(10)  .0478(10)  -.0019(8)  .0152(8)  -.0099(8)
  C9  .0503(9)  .0478(9)  .0426(9)  -.0016(7)  .0177(7)  -.0013(7)
  C10  .0499(9)  .0455(9)  .0488(9)  .0019(7)  .0157(7)  -.0025(8)
  C11  .0543(9)  .0465(9)  .0414(9)  -.0034(8)  .0151(7)  .0007(7)
  O12  .0641(8)  .0574(9)  .0595(8)  -.0015(7)  .0025(7)  -.0105(7)
  C13  .0597(11)  .0718(14)  .0477(10)  -.0055(10)  .0058(9)  .0014(10)
  O14  .0588(8)  .0718(10)  .0537(8)  .0068(7)  .0014(6)  .0044(7)
  C15  .0517(10)  .0545(10)  .0399(9)  .0029(8)  .0132(7)  .0094(8)
  C16  .0610(11)  .0530(11)  .0461(9)  .0121(8)  .0202(8)  .0074(8)
  C17  .0613(11)  .0479(10)  .0447(9)  .0027(8)  .0203(8)  -.0020(8)
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
  C0 C2 . 1.504(4) no
  C0 H0A .  .9600 no
  C0 H0B .  .9600 no
  C0 H0C .  .9600 no
  C1 C2 . 1.533(3) yes
  C1 S5 . 1.809(2) no
  C1 H1A .  .9700 no
  C1 H1B .  .9700 no
  C2 N3 . 1.441(3) yes
  C2 H2 .  .9800 no
  N3 C4 . 1.339(3) yes
  N3 H3 .  .8707 no
  C4 N6 . 1.294(3) yes
  C4 S5 . 1.7569(19) no
  N6 N7 . 1.394(2) yes
  N7 C8 . 1.267(3) yes
  C8 C9 . 1.459(3) yes
  C8 H8 .  .9890 no
  C9 C17 . 1.395(3) no
  C9 C10 . 1.413(3) no
  C10 C11 . 1.362(3) no
  C10 H10 .  .9300 no
  C11 O12 . 1.375(2) no
  C11 C15 . 1.388(3) no
  O12 C13 . 1.429(3) no
  C13 O14 . 1.424(3) no
  C13 H13A .  .9700 no
  C13 H13B .  .9700 no
  O14 C15 . 1.374(2) no
  C15 C16 . 1.359(3) no
  C16 C17 . 1.397(3) no
  C16 H16 .  .9300 no
  C17 H17 .  .9300 no