#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010283.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_2010283
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2032
_journal_page_last  2033
_publ_section_title
;
T {\bf Anticancer Agent Chloroquinoxaline}
;
loop_
_publ_author_name
  'Liu, M.'
  'Ruble, J.R.'
  'Arora, S.K.'
_chemical_formula_sum  'C14 H11 Cl N4 O2 S'
_chemical_formula_weight  334.8
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  7.924(4)
_cell_length_b  9.211(3)
_cell_length_c  11.188(4)
_cell_angle_alpha  77.36(3)
_cell_angle_beta  85.04(3)
_cell_angle_gamma  64.43(3)
_cell_volume  718.5(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  291
_exptl_crystal_density_diffrn  1.547
_refine_ls_R_factor_obs  0.057
_refine_ls_wR_factor_obs  0.057
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S .8820(2) .2169(2) .84170(10)
  .0460(10)
  Cl 1.3380(2) .0960(2) .23760(10)
  .0720(10)
  O1 .7451(5) .3181(5) .7497(3) .056(2)
  O2 .8218(5) .1647(4) .9615(3) .058(2)
  N1 1.2440(6) -.1234(6) .6902(4) .042(2)
  C2 1.1075(8) .0202(7) .6893(5) .040(3)
  C2\a 1.3390(8) -.1488(7) .5827(5) .039(3)
  N2 1.0112(7) .0425(5) .7985(4) .048(2)
  C3 1.0544(8) .1435(7) .5802(6) .047(3)
  C3\a 1.2894(8) -.0233(7) .4760(5) .038(3)
  N4 1.1427(7) .1234(6) .4767(4) .051(2)
  C5 1.3932(8) -.0533(7) .3672(5) .045(3)
  C6 1.5372(9) -.2024(9) .3671(6) .055(3)
  C7 1.5831(9) -.3279(8) .4711(7) .058(3)
  C8 1.4886(9) -.3021(8) .5768(6) .057(3)
  C9 1.0297(8) .3075(7) .8524(5) .049(3)
  C10 1.1863(9) .2284(8) .9262(5) .051(3)
  C11 1.2996(9) .3013(8) .9362(5) .052(3)
  C12 1.2582(8) .4607(7) .8726(5) .043(3)
  N12 1.3696(9) .5354(7) .8849(5) .063(3)
  C13 1.1011(9) .5398(7) .7986(6) .057(3)
  C14 .9893(9) .4656(8) .7878(6) .057(3)
  HC3 .954(6) .240(5) .588(4) ?
  HC6 1.598(6) -.224(5) .297(4) ?
  HC7 1.672(6) -.426(5) .476(4) ?
  HC8 1.513(6) -.376(5) .642(4) ?
  HN2 1.058(6) -.037(5) .856(4) ?
  HC10 1.208(6) .120(5) .968(4) ?
  HC11 1.402(6) .249(5) .978(4) ?
  HC13 1.072(6) .634(5) .763(4) ?
  HC14 .886(6) .509(5) .749(4) ?
  H1N12 1.336(7) .622(5) .851(4) ?
  H2N12 1.477(6) .481(5) .909(4) ?
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
  S O1 . . 1.416(4) yes
  S O2 . . 1.436(4) yes
  S N2 . . 1.643(5) yes
  S C9 . . 1.729(6) yes
  Cl C5 . . 1.704(6) yes
  N1 C2 . . 1.297(7) yes
  N1 C2\a . . 1.372(7) yes
  C2 C3 . . 1.423(7) yes
  C2 N2 . . 1.390(7) yes
  C3 N4 . . 1.307(8) yes
  N4 C3\a . . 1.351(8) yes
  C2\a C3\a . . 1.414(8) yes
  C2\a C8 . . 1.409(9) yes
  C3\a C5 . . 1.418(8) yes
  C5 C6 . . 1.355(8) yes
  C6 C7 . . 1.395(9) yes
  C7 C8 . . 1.353(9) yes
  C9 C10 . . 1.374(9) yes
  C9 C14 . . 1.386(9) yes
  C10 C11 . . 1.357(9) yes
  C11 C12 . . 1.392(9) yes
  C12 C13 . . 1.377(8) yes
  C12 N12 . . 1.363(8) yes
  C13 C14 . . 1.358(9) yes
_cod_database_code 2010283