#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000822
loop_
_publ_author_name
'Enjalbert, R.'
'Galy, J.'
'G\'eh\'enot, A.'
'Rao, R. C.'
'Maire, G.'
_publ_section_title
;
 Structure of ticlopidine hydrochloride - a platelet antiaggregating
 agent
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1043
_journal_page_last               1045
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H15 Cl1 N1 S1,Cl1'
_chemical_formula_sum            'C14 H15 Cl2 N S'
_[local]_cod_chemical_formula_sum_orig 'C14 H15 Cl2 N1 S1'
_chemical_formula_weight         300.25
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.47(4)
_cell_angle_beta                 106.31(2)
_cell_angle_gamma                81.60(4)
_cell_formula_units_Z            2
_cell_length_a                   9.734(2)
_cell_length_b                   10.873(7)
_cell_length_c                   7.256(2)
_cell_volume                     719.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.57
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      1.37
_exptl_crystal_F_000             312
_[local]_cod_data_source_file    pa0247.cif
_[local]_cod_data_source_block   pa0247a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .97480(10) .30393(7) .36050(10) 6.25(2)
Cl(2) .44620(10) .15620(10) -.1948(2) 4.09(3)
S .19272(9) .47471(8) .20700(10) 4.11(2)
N .5889(2) .2099(2) .2327(3) 2.45(4)
C(1) .3450(3) .3700(3) .2523(4) 2.87(6)
C(2) .4612(3) .4209(2) .2454(4) 2.64(5)
C(3) .4304(4) .5471(3) .2066(4) 3.42(6)
C(4) .2895(4) .5872(3) .1813(5) 4.03(7)
C(5) .3455(3) .2380(3) .2858(5) 3.48(7)
C(6) .4996(3) .1811(3) .3539(4) 2.79(6)
C(7) .6063(3) .3486(2) .2708(4) 2.75(6)
C(8) .7292(3) .1277(3) .2492(4) 3.03(6)
C(9) .8282(3) .1395(3) .4515(4) 3.03(6)
C(10) .9418(3) .2151(3) .5142(5) 3.86(7)
C(11) 1.0336(4) .2206(4) .7009(6) 5.30(10)
C(12) 1.0099(4) .1509(4) .8265(6) 5.70(10)
C(13) .8996(4) .0743(4) .7672(5) 4.99(9)
C(14) .8111(4) .0678(3) .5807(5) 3.76(7)
HN .5367 .1884 .0973 5.0
HC(3) .5021 .5979 .1994 5.0
HC(4) .2478 .6699 .1519 5.0
H(1)C(5) .2974 .1873 .1654 5.0
H(2)C(5) .2953 .2397 .3846 5.0
H(1)C(6) .5390 .2163 .4891 5.0
H(2)C(6) .5008 .0904 .3409 5.0
H(1)C(7) .6535 .3672 .1796 5.0
H(2)C(7) .6638 .3724 .4028 5.0
H(1)C(8) .7787 .1504 .1637 5.0
H(2)C(8) .7079 .0405 .2067 5.0
HC(11) 1.1130 .2726 .7419 5.0
HC(12) 1.0716 .1560 .9579 5.0
HC(13) .8842 .0249 .8560 5.0
HC(14) .7350 .0118 .5388 5.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) C(10) 1.733(4)
S C(1) 1.727(3)
S C(4) 1.717(4)
N C(6) 1.498(4)
N C(7) 1.504(3)
N C(8) 1.507(3)
C(1) C(2) 1.348(5)
C(1) C(5) 1.502(4)
C(2) C(3) 1.429(5)
C(2) C(7) 1.494(4)
C(3) C(4) 1.349(5)
C(5) C(6) 1.520(4)
C(8) C(9) 1.505(4)
C(9) C(10) 1.393(4)
C(9) C(14) 1.390(5)
C(10) C(11) 1.393(5)
C(11) C(12) 1.379(7)
C(12) C(13) 1.375(6)
C(13) C(14) 1.380(4)