#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012520.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_2012520
_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.
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Wouters, Johan'
  'Norberg, Bernadette'
  'Guccione, Salvatore'
_chemical_formula_moiety  'C12 H11 N3 O2 S'
_chemical_formula_sum  'C12 H11 N3 O2 S'
_chemical_formula_weight  261.31
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  6.2190(10)
_cell_length_b  12.163(2)
_cell_length_c  15.8550(10)
_cell_angle_alpha  90
_cell_angle_beta  91.130(10)
_cell_angle_gamma  90
_cell_volume  1199.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.447
_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_thermal_displace_type
_atom_site_occupancy
  S5 .79678(8) .14782(4) .29729(3) .0618(2) Uani 1.000
  O12 -.09986(19) .39953(11) .40256(8) .0611(4) Uani 1.000
  O14 -.26993(19) .41203(10) .53016(9) .0581(4) Uani 1.000
  N3 1.0512(2) .01641(11) .37999(8) .0455(4) Uani 1.000
  N6 .7658(2) .08673(11) .45879(9) .0479(4) Uani 1.000
  N7 .5847(2) .15092(11) .45379(9) .0458(4) Uani 1.000
  C0 1.3144(3) -.04372(19) .27277(14) .0727(8) Uani 1.000
  C1 1.0092(3) .08857(18) .24570(11) .0627(7) Uani 1.000
  C2 1.1240(3) .02250(15) .29753(11) .0518(5) Uani 1.000
  C4 .8793(2) .07730(13) .38701(10) .0429(5) Uani 1.000
  C8 .4753(3) .15987(13) .52066(11) .0464(5) Uani 1.000
  C9 .2798(2) .22569(13) .52381(10) .0429(5) Uani 1.000
  C10 .1948(2) .27923(13) .45198(10) .0449(5) Uani 1.000
  C11 .0113(2) .33899(13) .46195(11) .0443(5) Uani 1.000
  C13 -.2898(3) .43654(16) .44252(13) .0568(6) Uani 1.000
  C15 -.0907(2) .34695(13) .53856(11) .0458(5) Uani 1.000
  C16 -.0125(3) .29586(14) .60916(11) .0508(5) Uani 1.000
  C17 .1753(3) .23447(14) .60032(11) .0484(5) Uani 1.000
  H0A 1.34333 -.03118 .21431 .1091 Uiso 1.000
  H0B 1.28525 -.12034 .28153 .1091 Uiso 1.000
  H0C 1.43715 -.02228 .30655 .1091 Uiso 1.000
  H1 1.04029 .10075 .18933 .0753 Uiso 1.000
  H6 .80514 .05435 .50478 .0575 Uiso 1.000
  H8 .52195 .12312 .56909 .0558 Uiso 1.000
  H10 .26074 .27416 .39999 .0539 Uiso 1.000
  H13A -.30716 .51511 .43438 .0682 Uiso 1.000
  H13B -.41484 .39973 .41829 .0682 Uiso 1.000
  H16 -.08072 .30160 .66064 .0610 Uiso 1.000
  H17 .23261 .19814 .64722 .0581 Uiso 1.000
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
  S5 .0541(3) .0811(4) .0499(3) .0050(2) -.0033(2) .0081(2)
  O12 .0469(7) .0730(8) .0638(8) .0118(6) .0103(6) .0139(6)
  O14 .0409(6) .0627(8) .0710(8) .0090(5) .0116(6) -.0015(6)
  N3 .0426(7) .0479(7) .0463(7) -.0012(6) .0102(5) -.0017(6)
  N6 .0401(7) .0547(8) .0493(7) .0078(6) .0081(6) .0041(6)
  N7 .0347(7) .0474(7) .0553(8) .0013(5) .0038(6) -.0011(6)
  C0 .0717(13) .0837(14) .0640(12) .0061(11) .0307(10) -.0048(11)
  C1 .0608(11) .0839(14) .0436(9) -.0082(10) .0068(8) .0002(9)
  C2 .0488(9) .0598(10) .0472(9) -.0080(8) .0123(7) -.0056(8)
  C4 .0377(8) .0455(8) .0456(8) -.0066(6) .0032(6) -.0027(6)
  C8 .0381(8) .0487(9) .0526(9) .0003(7) .0030(7) -.0016(7)
  C9 .0336(7) .0427(8) .0526(9) -.0050(6) .0052(6) -.0047(6)
  C10 .0365(8) .0492(9) .0494(8) -.0046(6) .0088(6) -.0022(7)
  C11 .0348(8) .0446(8) .0537(9) -.0051(6) .0042(7) .0006(7)
  C13 .0357(8) .0593(10) .0755(12) .0019(7) .0031(8) .0002(9)
  C15 .0323(7) .0453(8) .0600(10) -.0044(6) .0091(7) -.0078(7)
  C16 .0452(9) .0579(10) .0499(9) -.0024(7) .0124(7) -.0068(8)
  C17 .0439(9) .0525(9) .0490(8) -.0015(7) .0034(7) -.0028(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S5 C4 . . 1.7303(17) no
  S5 C1 . . 1.725(2) no
  O12 C11 . . 1.372(2) no
  O12 C13 . . 1.424(2) no
  O14 C13 . . 1.424(3) no
  O14 C15 . . 1.3715(18) no
  N3 C4 . . 1.3071(19) yes
  N3 C2 . . 1.394(2) yes
  N6 N7 . . 1.3714(18) yes
  N6 C4 . . 1.356(2) yes
  N7 C8 . . 1.276(2) yes
  N6 H6 . . .8600 no
  C0 C2 . . 1.491(3) no
  C1 C2 . . 1.345(3) yes
  C8 C9 . . 1.457(2) yes
  C9 C10 . . 1.406(2) no
  C9 C17 . . 1.392(2) no
  C10 C11 . . 1.3648(19) no
  C11 C15 . . 1.385(2) no
  C15 C16 . . 1.362(2) no
  C16 C17 . . 1.396(3) no
  C1 H1 . . .9300 no
  C8 H8 . . .9300 no
  C10 H10 . . .9299 no
  C13 H13A . . .9701 no
  C13 H13B . . .9700 no
  C16 H16 . . .9299 no
  C17 H17 . . .9299 no