#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000822.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_paper_doi 10.1107/S0108270191012593 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C14 H15 Cl1 N1 S1,Cl1' _chemical_formula_sum 'C14 H15 Cl2 N S' _chemical_formula_weight 300.25 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _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(5) _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 _cod_data_source_file pa0247.cif _cod_data_source_block pa0247a _cod_depositor_comments ; Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-15 ; _cod_original_cell_volume 719.0(10) _cod_original_formula_sum 'C14 H15 Cl2 N1 S1' _cod_database_code 2000822 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl(1) Cl .97480(10) .30393(7) .36050(10) 6.25(2) Cl(2) Cl .44620(10) .15620(10) -.1948(2) 4.09(3) S S .19272(9) .47471(8) .20700(10) 4.11(2) N N .5889(2) .2099(2) .2327(3) 2.45(4) C(1) C .3450(3) .3700(3) .2523(4) 2.87(6) C(2) C .4612(3) .4209(2) .2454(4) 2.64(5) C(3) C .4304(4) .5471(3) .2066(4) 3.42(6) C(4) C .2895(4) .5872(3) .1813(5) 4.03(7) C(5) C .3455(3) .2380(3) .2858(5) 3.48(7) C(6) C .4996(3) .1811(3) .3539(4) 2.79(6) C(7) C .6063(3) .3486(2) .2708(4) 2.75(6) C(8) C .7292(3) .1277(3) .2492(4) 3.03(6) C(9) C .8282(3) .1395(3) .4515(4) 3.03(6) C(10) C .9418(3) .2151(3) .5142(5) 3.86(7) C(11) C 1.0336(4) .2206(4) .7009(6) 5.30(10) C(12) C 1.0099(4) .1509(4) .8265(6) 5.70(10) C(13) C .8996(4) .0743(4) .7672(5) 4.99(9) C(14) C .8111(4) .0678(3) .5807(5) 3.76(7) HN H .5367 .1884 .0973 5.0 HC(3) H .5021 .5979 .1994 5.0 HC(4) H .2478 .6699 .1519 5.0 H(1)C(5) H .2974 .1873 .1654 5.0 H(2)C(5) H .2953 .2397 .3846 5.0 H(1)C(6) H .5390 .2163 .4891 5.0 H(2)C(6) H .5008 .0904 .3409 5.0 H(1)C(7) H .6535 .3672 .1796 5.0 H(2)C(7) H .6638 .3724 .4028 5.0 H(1)C(8) H .7787 .1504 .1637 5.0 H(2)C(8) H .7079 .0405 .2067 5.0 HC(11) H 1.1130 .2726 .7419 5.0 HC(12) H 1.0716 .1560 .9579 5.0 HC(13) H .8842 .0249 .8560 5.0 HC(14) H .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)