#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000687.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_2000687
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1471
_journal_page_last  1474
loop_
_publ_author_name
 'Cheung, K.-K.'
 'Echevarria, A.'
 'Galembeck, S.'
 'Maciel, M.A.M.'
 'Miller, J.'
 'Rumjanek, V.M.'
 'Simas, A.M.'
_chemical_formula_sum  'C21 H18 Cl1 N3 O1 S1'
_chemical_formula_weight  395.91
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  ?
_cell_length_a  15.809(4)
_cell_length_b  12.207(2)
_cell_length_c  19.772(5)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  3815.5(14)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.378
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1648
_exptl_absorpt_coefficient_mu  0.32
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.7107
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Cl(1) .45537(8) .22182(9) .04311(6)
 S(1) .12036(7) .01564(8) .50847(5)
 O(1) .3076(2) .2852(2) .25710(10)
 N(3) .1139(2) .1500(2) .6103(2)
 N(4) .1473(2) .2031(2) .5539(2)
 N(6) .0654(2) -.0282(3) .6349(2)
 C(1) .3765(3) .3605(3) .2576(2)
 C(2) .0969(3) .0486(3) .5932(2)
 C(5) .1566(3) .1467(3) .4979(2)
 C(7) .0582(3) -.0230(3) .7054(2)
 C(8) .0914(3) .0592(3) .7453(2)
 C(9) .0830(3) .0533(4) .8152(2)
 C(10) .0410(3) -.0339(4) .8447(2)
 C(11) .0088(3) -.1168(4) .8044(2)
 C(12) .0175(3) -.1123(3) .7352(2)
 C(13) .1615(3) .3199(3) .5647(2)
 C(14) .1220(3) .3929(3) .5212(2)
 C(15) .1308(3) .5044(3) .5348(2)
 C(16) .1775(3) .5393(3) .5903(2)
 C(17) .2164(3) .4642(3) .6317(2)
 C(18) .2093(3) .3530(3) .6189(2)
 C(19) .1971(2) .1841(3) .4358(2)
 C(20) .1670(3) .1495(3) .3729(2)
 C(21) .2061(3) .1840(4) .3145(2)
 C(22) .2754(2) .2530(3) .3179(2)
 C(23) .3080(3) .2845(3) .3792(2)
 C(24) .2684(2) .2511(3) .4376(2)
 H1A .393 .376 .212
 H1B .360 .426 .279
 H1C .423 .329 .281
 HN6 .043 -.096 .611
 H8 .120 .119 .725
 H9 .106 .110 .843
 H10 .034 -.037 .892
 H11 -.019 -.177 .825
 H12 -.004 -.170 .708
 H14 .090 .368 .484
 H15 .105 .557 .506
 H16 .182 .615 .600
 H17 .248 .489 .669
 H18 .237 .301 .647
 H20 .120 .102 .370
 H21 .185 .161 .272
 H22 .357 .329 .381
 H24 .290 .274 .480