#------------------------------------------------------------------------------ #$Date: 2018-01-30 14:30:45 +0000 (Tue, 30 Jan 2018) $ #$Revision: 205898 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101215.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_2101215 loop_ _publ_author_name 'Marthi, K.' 'Larsen, S.' '\'Acs, M.' 'B\'alint, J.' 'Fogassy, E.' _publ_section_title ; Structures with identical packing; racemic and partially optically pure 3-(2'-chloro-2'-phenylethyl)-2-thiazolidiniminium p-toluenesulfonate and a comparison of the packing in corresponding racemic and optically active compounds ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 762 _journal_page_last 771 _journal_paper_doi 10.1107/S0108768194004647 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C11 H14 Cl1 N2 S1,C7 H7 O3 S1' _chemical_formula_sum 'C18 H21 Cl N2 O3 S2' _chemical_formula_weight 412.94 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 95.70(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.583(3) _cell_length_b 8.190(3) _cell_length_c 27.479(6) _cell_volume 1922.1(11) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 3.969 _exptl_crystal_density_diffrn 1.427 _exptl_crystal_F_000 864 _cod_data_source_file ab0324.cif _cod_data_source_block OA89 _cod_original_formula_sum 'C18 H21 Cl1 N2 O3 S2' _cod_database_code 2101215 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(A) .02638(11) .49480(13) .31514(3) .0226(2) O1(A) .0352(4) .3238(4) .30031(12) .0324(8) O2(A) .1640(3) .5478(5) .34548(12) .0349(8) O3(A) -.0151(4) .6015(5) .27341(12) .0374(9) C1(A) -.1342(4) .5037(5) .35073(14) .0208(8) C2(A) -.2783(5) .4397(6) .3317(2) .0249(9) C3(A) -.4035(5) .4427(6) .3596(2) .0278(10) C4(A) -.3906(5) .5122(6) .40631(14) .0272(9) C5(A) -.2467(5) .5769(7) .4238(2) .0318(11) C6(A) -.1176(5) .5729(6) .3966(2) .0286(10) C7(A) -.5266(6) .5114(9) .4363(2) .0408(13) S(C) .45920(11) .50578(13) .18390(3) .0221(2) O1(C) .4511(4) .6750(4) .19985(12) .0319(7) O2(C) .3203(4) .4533(5) .15403(12) .0336(8) O3(C) .5025(4) .3950(5) .22460(12) .0367(9) C1(C) .6179(4) .4991(5) .14759(14) .0204(8) C2(C) .7651(5) .5506(6) .16687(14) .0223(8) C3(C) .8909(5) .5422(6) .1387(2) .0254(9) C4(C) .8709(5) .4801(6) .0913(2) .0260(9) C5(C) .7231(5) .4276(6) .0729(2) .0287(10) C6(C) .5964(5) .4366(6) .1006(2) .0266(9) C7(C) 1.0072(5) .4685(7) .0604(2) .0349(11) S(B) .58081(13) .0318(2) .26978(5) .0348(3) Cl1(B) .348(2) .148(3) .4203(7) .074(10) Cl2(B) .4054(2) .0251(3) .42537(5) .0492(7) N2(B) .3552(4) -.0483(5) .31979(13) .0262(8) N15(B) .3226(4) .2033(5) .27916(13) .0250(8) C1(B) .4001(5) .0672(5) .29142(14) .0219(8) C3(B) .4534(6) -.1954(7) .3234(2) .0457(14) C4(B) .6076(5) -.1525(8) .3062(2) .0362(11) C5(B) .2102(5) -.0440(6) .34415(14) .0243(9) C6(B) .2231(5) .0649(8) .3897(2) .0358(12) C7(B) .0831(5) .0347(7) .4186(2) .0305(10) C8(B) -.0550(6) .1113(7) .4021(2) .0403(12) C9(B) -.1877(7) .0937(8) .4264(2) .048(2) C10(B) -.1819(7) -.0035(9) .4679(2) .048(2) C11(B) -.0473(7) -.0837(8) .4839(2) .0454(14) C12(B) .0870(6) -.0647(7) .4597(2) .0390(12) S(D) -.10257(13) .9643(2) .21639(4) .0304(3) Cl(D) .16192(14) .8484(2) .08101(4) .0400(3) N2(D) .1415(4) 1.0412(5) .17417(12) .0238(7) N15(D) .1594(4) .7937(5) .21763(13) .0256(8) C1(D) .0866(5) .9250(6) .20125(14) .0223(8) C3(D) .0287(5) 1.1683(6) .1574(2) .0281(9) C4(D) -.0975(5) 1.1704(6) .1922(2) .0311(10) C5(D) .2953(5) 1.0367(6) .15530(14) .0233(8) C6(D) .2834(5) 1.0257(6) .09971(14) .0280(9) C7(D) .4377(5) 1.0128(6) .07885(14) .0265(9) C8(D) .5605(6) .9203(6) .1017(2) .0322(10) C9(D) .6995(6) .9116(7) .0804(2) .0341(11) C10(D) .7166(6) .9888(7) .0364(2) .0363(11) C11(D) .5950(6) 1.0771(7) .0135(2) .0371(12) C12(D) .4541(6) 1.0900(7) .0351(2) .0318(10) H2(A) -.2901(5) .3942(6) .2998(2) .030 H3(A) -.5005(5) .3966(6) .3468(2) .033 H5(A) -.2353(5) .6255(7) .4554(2) .038 H6(A) -.0199(5) .6173(6) .4095(2) .034 H71(A) -.5227(6) .4127(9) .4566(2) .061 H72(A) -.6244(6) .5127(9) .4146(2) .061 H73(A) -.5218(6) .6081(9) .4574(2) .061 H2(C) .7800(5) .5917(6) .19933(14) .027 H3(C) .9912(5) .5792(6) .1519(2) .030 H5(C) .7083(5) .3844(6) .0407(2) .034 H6(C) .4959(5) .4002(6) .0873(2) .032 H71(C) 1.1059(5) .4747(7) .0815(2) .052 H72(C) 1.0018(5) .5588(7) .0369(2) .052 H73(C) 1.0021(5) .3644(7) .0427(2) .052 H1N(B) .2319(4) .2225(5) .29042(13) .030 H2N(B) .3618(4) .2746(5) .25976(13) .030 H31(B) .4028(6) -.2835(7) .3028(2) .055 H32(B) .4679(6) -.2340(7) .3577(2) .055 H41(B) .6448(5) -.2426(8) .2863(2) .043 H42(B) .6862(5) -.1339(8) .3345(2) .043 H51(B) .1837(5) -.1564(6) .35369(14) .029 H52(B) .1238(5) -.0037(6) .32071(14) .029 H8(B) -.0592(6) .1774(7) .3736(2) .048 H9(B) -.2820(7) .1478(8) .4148(2) .058 H10(B) -.2718(7) -.0142(9) .4852(2) .058 H11(B) -.0449(7) -.1529(8) .5117(2) .055 H12(B) .1809(6) -.1196(7) .4713(2) .047 H1N(D) .2559(4) .7749(5) .21086(13) .031 H2N(D) .1121(4) .7236(5) .23547(13) .031 H31(D) -.0179(5) 1.1442(6) .1237(2) .034 H32(D) .0813(5) 1.2759(6) .1573(2) .034 H41(D) -.2000(5) 1.2001(6) .1748(2) .037 H42(D) -.0714(5) 1.2500(6) .2189(2) .037 H51(D) .3546(5) .9414(6) .16942(14) .028 H52(D) .3543(5) 1.1364(6) .16597(14) .028 H6(D) .2288(5) 1.1259(6) .08597(14) .034 H8(D) .5487(6) .8643(6) .1314(2) .039 H9(D) .7847(6) .8516(7) .0962(2) .041 H10(D) .8126(6) .9805(7) .0221(2) .044 H11(D) .6060(6) 1.1294(7) -.0168(2) .045 H12(D) .3699(6) .1521(7) .0195(2) .038 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1(B) S(B) C4(B) 91.1(2) C1(B) N2(B) C3(B) 115.6(4) C1(B) N2(B) C5(B) 124.5(4) C3(B) N2(B) C5(B) 119.7(4) N15(B) C1(B) N2(B) 126.2(4) N15(B) C1(B) S(B) 119.7(3) N2(B) C1(B) S(B) 114.1(3) N2(B) C3(B) C4(B) 107.9(4) C3(B) C4(B) S(B) 107.6(3) N2(B) C5(B) C6(B) 113.0(4) C5(B) C6(B) C7(B) 109.5(4) C5(B) C6(B) Cl1(B) 136.9(7) C5(B) C6(B) Cl2(B) 109.2(4) C7(B) C6(B) Cl1(B) 110.3(6) C7(B) C6(B) Cl2(B) 112.1(3) C8(B) C7(B) C12(B) 119.0(4) C8(B) C7(B) C6(B) 116.8(4) C12(B) C7(B) C6(B) 124.2(5) C7(B) C8(B) C9(B) 121.1(5) C7(B) C12(B) C11(B) 119.9(5) C8(B) C9(B) C10(B) 119.5(5) C9(B) C10(B) C11(B) 120.1(5) C10(B) C11(B) C12(B) 120.4(5) C1(D) S(D) C4(D) 91.6(2) C1(D) N2(D) C3(D) 115.3(3) C1(D) N2(D) C5(D) 124.4(4) C3(D) N2(D) C5(D) 119.8(3) N15(D) C1(D) N2(D) 127.1(4) N15(D) C1(D) S(D) 119.7(3) N2(D) C1(D) S(D) 113.1(3) N2(D) C3(D) C4(D) 107.5(3) C3(D) C4(D) S(D) 105.4(3) N2(D) C5(D) C6(D) 112.5(3) C5(D) C6(D) C7(D) 114.4(3) C5(D) C6(D) Cl(D) 107.9(3) C7(D) C6(D) Cl(D) 109.7(3) C8(D) C7(D) C12(D) 120.2(4) C8(D) C7(D) C6(D) 121.6(4) C12(D) C7(D) C6(D) 118.2(4) C7(D) C8(D) C9(D) 118.9(4) C7(D) C12(D) C11(D) 120.1(4) C8(D) C9(D) C10(D) 121.1(4) C9(D) C10(D) C11(D) 119.9(4) C10(D) C11(D) C12(D) 119.7(4) O2(A) S(A) O3(A) 113.3(2) O2(A) S(A) O1(A) 112.8(2) O3(A) S(A) O1(A) 111.7(2) O2(A) S(A) C1(A) 107.8(2) O3(A) S(A) C1(A) 105.5(2) O1(A) S(A) C1(A) 105.0(2) C6(A) C1(A) C2(A) 120.3(4) C6(A) C1(A) S(A) 120.5(3) C2(A) C1(A) S(A) 119.2(3) C3(A) C2(A) C1(A) 119.7(4) C2(A) C3(A) C4(A) 121.4(4) C5(A) C4(A) C3(A) 117.5(4) C5(A) C4(A) C7(A) 121.9(4) C3(A) C4(A) C7(A) 120.6(4) C4(A) C5(A) C6(A) 122.1(4) C1(A) C6(A) C5(A) 119.0(4) O2(C) S(C) O1(C) 113.1(2) O2(C) S(C) O3(C) 112.6(2) O1(C) S(C) O3(C) 112.1(2) O2(C) S(C) C1(C) 108.0(2) O1(C) S(C) C1(C) 105.2(2) O3(C) S(C) C1(C) 105.1(2) C6(C) C1(C) C2(C) 120.1(4) C6(C) C1(C) S(C) 119.9(3) C2(C) C1(C) S(C) 119.9(3) C1(C) C2(C) C3(C) 120.0(4) C2(C) C3(C) C4(C) 120.5(4) C5(C) C4(C) C3(C) 118.5(4) C5(C) C4(C) C7(C) 120.3(4) C3(C) C4(C) C7(C) 121.2(4) C4(C) C5(C) C6(C) 121.4(4) C1(C) C6(C) C5(C) 119.4(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S(B) C1(B) 1.740(4) S(B) C4(B) 1.813(6) Cl1(B) C6(B) 1.464(14) Cl2(B) C6(B) 1.793(5) N2(B) C1(B) 1.307(6) N2(B) C3(B) 1.468(6) N2(B) C5(B) 1.471(5) N15(B) C1(B) 1.325(6) C3(B) C4(B) 1.490(7) C5(B) C6(B) 1.531(6) C6(B) C7(B) 1.525(6) C7(B) C6(B) 1.378(7) C7(B) C12(B) 1.390(7) C8(B) C9(B) 1.384(7) C9(B) C10(B) 1.387(8) C10(B) C11(B) 1.363(9) C11(B) C12(B) 1.395(7) S(D) C1(D) 1.746(4) S(D) C4(D) 1.816(5) Cl(D) C6(D) 1.831(5) N2(D) C1(D) 1.323(6) N2(D) C3(D) 1.465(5) N2(D) C5(D) 1.466(5) N15(D) C1(D) 1.301(6) C3(D) C4(D) 1.515(6) C5(D) C6(D) 1.523(5) C6(D) C7(D) 1.498(5) C7(B) C8(B) 1.378(7) C7(B) C12(B) 1.390(7) C8(D) C9(B) 1.384(7) C7(D) C12(D) 1.378(6) C7(D) C8(D) 1.395(7) C8(D) C9(D) 1.381(6) C9(D) C10(D) 1.386(7) C10(D) C11(D) 1.370(8) C11(D) C12(D) 1.402(6) S(A) O2(A) 1.443(3) S(A) O3(A) 1.458(3) S(A) O1(A) 1.463(4) S(A) C1(A) 1.769(4) C1(A) C6(A) 1.376(6) C1(A) C2(A) 1.396(6) C2(A) C3(A) 1.381(6) C3(A) C4(A) 1.398(6) C4(A) C5(A) 1.386(6) C4(A) C7(A) 1.494(5) C5(A) C6(A) 1.398(6) S(C) O2(C) 1.444(3) S(C) O1(C) 1.457(4) S(C) O3(C) 1.459(3) S(C) C1(C) 1.768(4) C1(C) C6(C) 1.385(6) C1(C) C2(C) 1.386(5) C2(C) C3(C) 1.391(5) C3(C) C4(C) 1.392(6) C4(C) C5(C) 1.387(6) C4(C) C7(C) 1.516(5) C5(C) C6(C) 1.389(6)