#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101213.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_2101213 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_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 96.478(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.5016(10) _cell_length_b 8.2803(11) _cell_length_c 27.447(3) _cell_volume 1919.8(4) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 3.973 _exptl_crystal_density_diffrn 1.429 _exptl_crystal_F_000 864 _cod_data_source_file ab0324.cif _cod_data_source_block RAC _cod_original_formula_sum 'C18 H21 Cl1 N2 O3 S2' _cod_database_code 2101213 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(A) .28536(7) .49750(8) .56598(2) .0225(2) O1(A) .2947(2) .3289(2) .551133(8) .0325(5) O2(A) .4262(2) .5537(3) .59560(8) .0340(5) O3(A) .2376(2) .6026(3) .52432(8) .0360(5) C1(A) .1268(3) .5058(3) .60249(9) .0209(5) C2(A) -.0221(3) .4521(3) .58303(10) .0248(5) C3(A) -.1473(3) .4607(4) .61137(10) .0271(6) C4(A) -.1264(3) .5239(3) .65882(10) .0274(6) C5(A) .0236(4) .5767(4) .67715(10) .0305(6) C6(A) .1503(3) .5676(4) .64944(10) .0285(6) C7(A) -.2609(4) .5344(4) .68980(12) .0392(7) S(B) .84959(9) .03886(9) .53083(3) .0353(2) Cl1(B) .58919(11) .15821(13) .66678(4) .0390(3) Cl2(B) .6496(6) .0350(8) .6754(2) .055(2) N2(B) .6057(3) -.0388(3) .57318(9) .0251(5) N15(B) .5848(3) .2081(3) .53110(8) .0273(5) C1(B) .6597(3) .0763(3) .54625(10) .0247(5) C3(B) .7192(4) -.1676(4) .58958(14) .0401(8) C4(B) .8481(4) -.1630(4) .55584(12) .0339(7) C5(B) .4537(3) -.0353(3) .59331(10) .0254(6) C61(B) .4691(5) -.0190(6) .64878(14) .0283(8) C62(B) .466(2) .062(2) .6388(6) .020(3) C7(B) .3157(4) -.0021(4) .66983(11) .0361(7) C8(B) .1879(4) .0894(4) .64834(12) .0368(7) C9(B) .0486(4) .0950(4) .67020(14) .0428(8) C10(B) .0375(4) .0140(5) .71329(13) .0454(9) C11(B) .1631(5) -.0754(5) .73502(12) .0488(9) C12(B) .3022(4) -.0842(4) .71325(12) .0423(8) H2(A) -.0381(3) .4100(3) .55066(10) .030 H3(A) -.2488(3) .4229(4) .59824(10) .033 H5(A) .0401(4) .6199(4) .70938(10) .037 H6(A) .2523(3) .6037(4) .66270(10) .034 H71(A) -.255(4) .4430(4) .71259(12) .059 H72(A) -.3617(4) .5314(4) .66863(12) .059 H73(A) -.2531(4) .6357(4) .70839(12) .059 H1N(B) .4887(3) .2264(3) .53883(8) .033 H2N(B) .6304(3) .2784(3) .51319(8) .033 H31(B) .6659(4) -.2741(4) .58763(14) .048 H32(B) .7646(4) -.1488(4) .62394(14) .048 H41(B) .8262(4) -.2431(4) .52916(12) .041 H42(B) .9520(4) -.1885(4) .57430(12) .041 H51(B) .3952(3) -.1359(3) .58380(10) .030 H52(B) .3905(3) .0564(3) .57857(10) .030 H61(B) .5249(5) -.1168(6) .66349(14) .034 H62(B) .451(2) .179(2) .6303(6) .024 H8(B) .1965(4) .1474(4) .61890(12) .044 H9(B) -.0392(4) .1550(4) .65532(14) .051 H10(B) -.0577(4) .0196(5) .72830(13) .055 H11(B) .1542(5) -.1309(5) .76488(12) .059 H12(B) .3885(4) -.1466(4) .72807(12) .051 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) 91.47(13) C1(B) N2(B) C3(B) 115.9(2) C1(B) N2(B) C5(B) 125.1(2) C3(B) N2(B) C5(B) 118.3(2) N15(B) C1(B) N2(B) 126.3(2) N15(B) C1(B) S(B) 120.2(2) N2(B) C1(B) S(B) 113.5(2) N2(B) C3(B) C4(B) 106.8(2) C3(B) C4(B) S(B) 107.0(2) N2(B) C5(B) C62(B) 110.2(6) N2(B) C5(B) C61(B) 113.6(3) C5(B) C61(B) C7(B) 114.6(3) C5(B) C62(B) C7(B) 105.2(9) C5(B) C61(B) Cl1(B) 109.0(3) C5(B) C62(B) Cl2(B) 112.6(10) C7(B) C61(B) Cl1(B) 107.9(3) C7(B) C62(B) Cl2(B) 109.8{11} C8(B) C7(B) C12(B) 119.4(3) C8(B) C7(B) C61(B) 124.0(3) C8(B) C7(B) C62(B) 102.2(7) C12(B) C7(B) C61(B) 116.6(3) C12(B) C7(B) C62(B) 136.3(7) C7(B) C8(B) C9(B) 119.8(3) C7(B) C12(B) C11(B) 120.1(3) C8(B) C9(B) C10(B) 120.1(3) C9(B) C10(B) C11(B) 120.7(3) C10(B) C11(B) C12(B) 119.9(3) O2(A) S(A) O3(A) 112.85(13) O2(A) S(A) O1(A) 113.38(13) O3(A) S(A) O1(A) 111.80(14) O2(A) S(A) C1(A) 107.73(13) O3(A) S(A) C1(A) 104.98(12) O1(A) S(A) C1(A) 105.34(12) C6(A) C1(A) C2(A) 120.4(2) C6(A) C1(A) S(A) 120.3(2) C2(A) C1(A) S(A) 119.3(2) C3(A) C2(A) C1(A) 119.4(2) C2(A) C3(A) C4(A) 121.1(3) C5(A) C4(A) C3(A) 118.1(2) C5(A) C4(A) C7(A) 120.2(3) C3(A) C4(A) C7(A) 121.7(3) C4(A) C5(A) C6(A) 121.5(3) C1(A) C6(A) C5(A) 119.5(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S(B) C1(B) 1.742(3) S(B) C4(B) 1.808(3) Cl1(B) C61(B) 1.824(5) Cl2(B) C62(B) 1.77(2) N2(B) C1(B) 1.320(3) N2(B) C3(B) 1.474(4) N2(B) C5(B) 1.462(3) N15(B) C1(B) 1.308(4) C3(B) C4(B) 1.513(4) C5(B) C62(B) 1.48(2) C5(B) C61(B) 1.519(5) C61(B) C7(B) 1.491(5) C62(B) C7(B) 1.70(2) C7(B) C8(B) 1.399(5) C7(B) C12(B) 1.388(5) C8(B) C9(B) 1.388(4) C9(B) C10(B) 1.372(5) C10(B) C11(B) 1.378(6) C11(B) C12(B) 1.386(5) S(A) O2(A) 1.446(2) S(A) O3(A) 1.458(2) S(A) O1(A) 1.459(2) S(A) C1(A) 1.769(3) C1(A) C6(A) 1.380(4) C1(A) C2(A) 1.390(4) C2(A) C3(A) 1.389(4) C3(A) C4(A) 1.397(4) C4(A) C5(A) 1.388(4) C4(A) C7(A) 1.502(4) C5(A) C6(A) 1.389(4)