#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012767.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_2012767
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o342
_journal_page_last  o344
_publ_section_title
;
1-(1-Benzoylpropen2-yl)-3-methylisothiosemicarbazide
;
loop_
_publ_author_name
  'Forni, Alessandra'
  'Gradinaru, Julieta'
_chemical_name_common
;
benzoylacetone S-methylisothiosemicarbazone
;
_chemical_formula_moiety  'C12 H15 N3 O S'
_chemical_formula_sum  'C12 H15 N3 O S'
_chemical_formula_iupac  'C12 H15 N3 O S'
_chemical_formula_weight  249.33
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.9320(10)
_cell_length_b  5.3240(10)
_cell_length_c  26.316(2)
_cell_angle_alpha  90
_cell_angle_beta  92.800(10)
_cell_angle_gamma  90
_cell_volume  1249.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  288(2)
_exptl_crystal_density_diffrn  1.325
_diffrn_ambient_temperature  288(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
  S 0.72212(8) -0.11508(13) -0.11368(2) 0.0650(3) Uani d . 1 . . S
  O 0.5825(2) -0.3019(3) 0.10011(7) 0.0680(5) Uani d . 1 . . O
  N1 0.7209(2) -0.0502(4) 0.03292(7) 0.0580(5) Uani d . 1 . . N
  H1 0.6639 -0.1750 0.0395 0.070 Uiso calc R 1 . . H
  N2 0.7548(2) -0.0042(4) -0.01687(7) 0.0566(5) Uani d . 1 . . N
  N3 0.5951(2) -0.3419(4) -0.03965(8) 0.0762(7) Uani d . 1 . . N
  H3A 0.5746 -0.3761 -0.0088 0.091 Uiso calc R 1 . . H
  H3B 0.5560 -0.4297 -0.0643 0.091 Uiso calc R 1 . . H
  C1 0.6893(3) -0.1490(5) -0.04943(9) 0.0538(6) Uani d . 1 . . C
  C2 0.5835(3) -0.1658(4) 0.18553(9) 0.0520(6) Uani d . 1 . . C
  C3 0.6207(3) 0.0079(5) 0.22269(9) 0.0646(7) Uani d . 1 . . C
  H3 0.6856 0.1384 0.2155 0.078 Uiso calc R 1 . . H
  C4 0.5637(3) -0.0074(6) 0.27045(10) 0.0724(8) Uani d . 1 . . C
  H4 0.5906 0.1116 0.2951 0.087 Uiso calc R 1 . . H
  C5 0.6340(3) -0.1454(5) 0.13273(9) 0.0545(6) Uani d . 1 . . C
  C6 0.7328(3) 0.0449(5) 0.11928(9) 0.0582(7) Uani d . 1 . . C
  H6 0.7734 0.1461 0.1453 0.070 Uiso calc R 1 . . H
  C7 0.7742(2) 0.0936(4) 0.07081(8) 0.0490(6) Uani d . 1 . . C
  C8 0.8304(4) 0.1644(5) -0.11397(11) 0.0809(9) Uani d . 1 . . C
  H8A 0.8556 0.2024 -0.1482 0.121 Uiso calc R 1 . . H
  H8B 0.9207 0.1414 -0.0931 0.121 Uiso calc R 1 . . H
  H8C 0.7736 0.3005 -0.1007 0.121 Uiso calc R 1 . . H
  C9 0.4684(3) -0.1962(6) 0.28136(10) 0.0707(8) Uani d . 1 . . C
  H9 0.4282 -0.2056 0.3132 0.085 Uiso calc R 1 . . H
  C10 0.4321(3) -0.3720(6) 0.24518(11) 0.0796(9) Uani d . 1 . . C
  H10 0.3674 -0.5021 0.2527 0.096 Uiso calc R 1 . . H
  C11 0.4899(3) -0.3596(5) 0.19783(10) 0.0686(7) Uani d . 1 . . C
  H11 0.4655 -0.4833 0.1739 0.082 Uiso calc R 1 . . H
  C12 0.8779(3) 0.3000(5) 0.05865(10) 0.0705(8) Uani d . 1 . . C
  H12A 0.8921 0.3016 0.0227 0.106 Uiso calc R 1 . . H
  H12B 0.9727 0.2744 0.0767 0.106 Uiso calc R 1 . . H
  H12C 0.8362 0.4576 0.0686 0.106 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
  S 0.0756(5) 0.0696(5) 0.0507(4) 0.0015(4) 0.0124(3) 0.0033(3)
  O 0.0780(12) 0.0660(11) 0.0608(10) -0.0115(10) 0.0122(9) -0.0128(9)
  N1 0.0599(12) 0.0622(13) 0.0528(12) -0.0061(10) 0.0125(10) 0.0030(10)
  N2 0.0589(12) 0.0620(13) 0.0493(11) -0.0024(11) 0.0076(10) 0.0007(10)
  N3 0.0817(16) 0.0959(19) 0.0515(12) -0.0290(14) 0.0082(11) 0.0012(12)
  C1 0.0480(13) 0.0602(15) 0.0539(14) 0.0026(12) 0.0087(11) 0.0038(12)
  C2 0.0484(13) 0.0551(15) 0.0525(13) 0.0064(12) 0.0017(11) 0.0052(11)
  C3 0.0710(17) 0.0646(16) 0.0594(16) -0.0080(14) 0.0144(13) -0.0016(13)
  C4 0.0811(19) 0.0806(19) 0.0564(16) -0.0020(17) 0.0133(14) -0.0080(14)
  C5 0.0533(14) 0.0558(15) 0.0542(14) 0.0048(12) 0.0012(11) -0.0030(12)
  C6 0.0550(14) 0.0664(17) 0.0531(14) -0.0058(13) 0.0006(11) -0.0048(12)
  C7 0.0452(12) 0.0529(14) 0.0485(13) -0.0007(11) -0.0016(10) -0.0016(11)
  C8 0.110(2) 0.0616(18) 0.0737(19) -0.0069(17) 0.0291(17) 0.0084(14)
  C9 0.0684(18) 0.088(2) 0.0565(16) 0.0040(16) 0.0118(14) 0.0127(15)
  C10 0.078(2) 0.086(2) 0.0747(19) -0.0185(17) 0.0069(16) 0.0226(17)
  C11 0.0791(19) 0.0664(17) 0.0599(16) -0.0144(15) 0.0005(14) 0.0057(13)
  C12 0.0699(18) 0.0773(19) 0.0643(16) -0.0130(15) 0.0041(13) 0.0024(14)
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 C1 . 1.739(2) no
  S C8 . 1.775(3) no
  O C5 . 1.267(3) no
  N1 C7 . 1.327(3) no
  N1 N2 . 1.381(3) no
  N1 H1 . 0.8600 no
  N2 C1 . 1.274(3) no
  N3 C1 . 1.361(3) no
  N3 H3A . 0.8600 no
  N3 H3B . 0.8600 no
  C2 C3 . 1.375(3) no
  C2 C11 . 1.377(3) no
  C2 C5 . 1.486(3) no
  C3 C4 . 1.381(3) no
  C3 H3 . 0.9300 no
  C4 C9 . 1.357(4) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.400(3) no
  C6 C7 . 1.370(3) no
  C6 H6 . 0.9300 no
  C7 C12 . 1.482(3) no
  C8 H8A . 0.9600 no
  C8 H8B . 0.9600 no
  C8 H8C . 0.9600 no
  C9 C10 . 1.363(4) no
  C9 H9 . 0.9300 no
  C10 C11 . 1.373(4) no
  C10 H10 . 0.9300 no
  C11 H11 . 0.9300 no
  C12 H12A . 0.9600 no
  C12 H12B . 0.9600 no
  C12 H12C . 0.9600 no