#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002052.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_2002052
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 68
_journal_page_last 70
loop_
_publ_author_name
'Shin, W.'
'Chae, C.H.'
_chemical_formula_moiety 'C13 H16 N1 O1 S1,Cl1'
_chemical_formula_sum 'C13 H16 Cl1 N1 O1 S1'
_chemical_formula_weight 269.79
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_space_group_name_Hall 'P 1'
_cell_length_a 6.9540(10)
_cell_length_b 9.0490(10)
_cell_length_c 11.541(2)
_cell_angle_alpha 73.870(10)
_cell_angle_beta 74.470(10)
_cell_angle_gamma 87.790(10)
_cell_volume 671.70(10)
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.334
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 284
_exptl_absorpt_coefficient_mu 3.85
_diffrn_radiation_type Cu
_diffrn_radiation_wavelength 1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl 0.09490(10)
 .71490(10)
  .86240(10)
   .044
S(1) .31970(10)
  .72980(10)
   .06720(10)
.039
C(2) .2793(4) .5379(3) .1093(2) .037
N(3) .3696(3) .4657(2) .1952(2) .033
C(4) .4760(4) .5635(3) .2322(2) .033
C(4a) .5909(5) .4998(4) .3262(3) .049
C(5) .4612(4) .7129(3) .1714(2) 0.36
C(5a) .5608(4) .8525(3) .1804(3) .042
C(5b) .7690(4) .8841(4) .0932(3) .046
O(5c) .7612(3) .9119(3) -.0317(2) .050
C(35') .3530(4) .2966(3) .2477(3) .038
C(1') -.0455(6) .2691(5) .5512(4) .070
C(2') .0064(6) .1393(4) .6284(3) .061
C(3') .1678(6) .0613(4) .5845(3) .063
C(4') .2816(5) .1150(4) .4613(3) .050
C(5') .2321(4) .2460(3) .3815(2) .036
C(6') .0652(5) .3220(4) .4280(3) .052
H(2) .200(4) .487(3) .076(3) .030(10)
H(4a1) .518(6) .430(5) .396(4) .070(10)
H(4a2) .683(7) .434(5) .301(4) .080(10)
H(4a3) .657(6) .583(4) .354(4) .070(10)
H(5a1) .565(4) .836(3) .267(3) .020(10)
H(5a2) .478(5) .940(4) .163(3) .050(10)
H(5b1) .846(5) .794(4) .113(3) .050(10)
H(5b2) .823(5) .972(4) .106(3) .040(10)
H(5c) .844(6) .864(4) -.063(3) .050(10)
H(351) .286(4) .257(3) .196(3) .040(10)
H(352) .489(5) .257(4) .239(3) .050(10)
H(1') -.173(9) .311(6) .582(5) .12(2)
H(2') -.062(6) .111(4) .709(4) .060(10)
H(3') .208(6) -.028(5) .637(4) .080(10)
H(4') .393(5) .058(4) .430(3) .050(10)
H(6') .042(5) .401(5) .376(4) .060(10)