#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000547.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_2000547
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1851
_journal_page_last  1853
loop_
_publ_author_name
 'Dupont, L.'
 'Dideberg, O.'
 'Liegeois, J.F.'
 'Delarge, J.'
_chemical_formula_sum  'C18 H18 Cl1 N3 S1'
_chemical_formula_weight  343.9
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  ?
_cell_length_a  9.521(3)
_cell_length_b  13.007(4)
_cell_length_c  14.116(6)
_cell_angle_alpha  90.
_cell_angle_beta  100.770(10)
_cell_angle_gamma  90.
_cell_volume  1717.40(10)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.33
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  720
_exptl_absorpt_coefficient_mu  2.982
_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
 C1 .2733(3) .5263(2) .6902(2)
 C2 .3191(3) .6115(2) .7451(2)
 C3 .2980(3) .7082(2) .7056(2)
 C4 .2314(3) .7207(2) .6097(2)
 S5 .19890(10)
    .84540(10)
       .55920(10)
 C6 .0090(3) .8377(2) .5394(2)
 C7 -.0659(3) .9082(2) .5846(2)
 C8 -.2128(3) .9063(2) .5716(2)
 C9 -.2843(3) .8308(2) .5131(2)
 C10 -.2134(3) .7607(2) .4660(2)
 C11 -.0641(3) .7620(2) .4781(2)
 N12 -.0013(2) .6958(2) .42030(10)
 C13 .1143(3) .6445(2) .4505(2)
 C14 .1883(3) .6349(2) .5530(2)
 C15 .2076(3) .5370(2) .5942(2)
 N16 .1650(2) .5812(2) .38670(10)
 C17 .0836(3) .5659(2) .2890(2)
 C18 .1022(3) .4558(2) .2592(2)
 N19 .2521(3) .4304(2) .2651(2)
 C20 .3299(3) .4449(2) .3632(2)
 C21 .3157(3) .5551(2) .3952(2)
 C22 .2691(4) .3248(3) .2327(3)
 Cl1 -.46960(10)
      .82390(10)
         .49890(10)
 H1 .2887 .4506 .7219
 H2 .3719 .6025 .8193
 H3 .3333 .7749 .7492
 H7 -.0074 .9659 .6310
 H8 -.2705 .9620 .6063
 H10 -.2739 .7039 .4194
 H15 .1716 .4699 .5513
 H171 -.0282 .5811 .2881
 H172 .1222 .6172 .2395
 H181 .0460 .4447 .1860
 H182 .0580 .4052 .3068
 H201 .2865 .3941 .4109
 H202 .4415 .4273 .3662
 H211 .3641 .6057 .3498
 H212 .3693 .5638 .4692
 H221 .2124 .3227 .1589
 H222 .2244 .2682 .2746
 H223 .3807 .3080 .2349