#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005220.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_2005220 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2111 _journal_page_last 2113 _publ_section_title ; Redetermination of Cholesteryl p-Toluenesulfonate at 150 K ; _chemical_formula_moiety 'C34 H52 O3 S' _chemical_formula_sum 'C34 H52 O3 S' _chemical_formula_structural 'C27 H45 O S O2 C6 H4 C H3' _chemical_formula_weight 540.82 _symmetry_cell_setting Monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.893(4) _cell_length_b 6.215(2) _cell_length_c 18.800(8) _cell_angle_alpha 90 _cell_angle_beta 95.06(3) _cell_angle_gamma 90 _cell_volume 1500.6(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.197 _cell_measurement_temperature 150 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S 1 .2807(1) -0.2479(2) .48083(7) .0320(4) O1 1 .1787(3) -0.3303(5) .5114(2) .033(1) O2 1 .2836(3) -.0205(5) .4817(2) .040(1) O3 1 .2826(3) -0.3578(6) .4151(2) .041(1) C1 1 .0260(5) .0108(8) .6307(3) .034(2) H1A 1 -.0309(5) .1096(8) .6183(3) .039(3) H1B 1 .0811(5) .0911(8) .6573(3) .039(3) C2 1 .0670(4) -.0727(8) .5616(3) .034(2) H2A 1 .0106(4) -0.1392(8) .5318(3) .039(3) H2B 1 .0934(4) .0467(8) .5353(3) .039(3) C3 1 .1515(4) -0.2326(8) .5784(2) .024(1) H3 1 .2127(4) -0.1609(8) .6024(2) .039(3) C4 1 .1182(4) -0.4149(8) .6241(3) .034(2) H4A 1 .1779(4) -0.5051(8) .6380(3) .039(3) H4B 1 .0671(4) -0.5023(8) .5964(3) .039(3) C5 1 .0712(4) -0.3338(7) .6914(3) .026(1) C6 1 .1009(4) -0.4182(8) .7539(3) .029(2) H6 1 .1533(4) -0.5213(8) .7559(3) .039(3) C7 1 .0569(4) -0.3606(8) .8215(3) .033(1) H7A 1 .1064(4) -0.2719(8) .8501(3) .039(3) H7B 1 .0455(4) -0.4907(8) .8482(3) .039(3) C8 1 -.0437(4) -0.2417(9) .8083(2) .027(1) H8 1 -.0969(4) -0.3448(9) .7896(2) .039(3) C9 1 -.0344(4) -.0680(8) .7512(3) .027(1) H9 1 .0287(4) .0129(8) .7670(3) .039(3) C10 1 -.0127(4) -0.1686(7) .6799(2) .021(1) C11 1 -0.1226(4) .0987(8) .7459(3) .033(2) H11A 1 -0.1001(4) .2227(8) .7200(3) .039(3) H11B 1 -0.1823(4) .0371(8) .7182(3) .039(3) C12 1 -0.1568(4) .1746(8) .8166(2) .031(2) H12A 1 -0.2185(4) .2633(8) .8078(2) .039(3) H12B 1 -0.1023(4) .2630(8) .8404(2) .039(3) C13 1 -0.1807(4) -.0124(7) .8657(3) .024(1) C14 1 -.0799(4) -0.1435(8) .8770(2) .023(1) H14 1 -.0254(4) -.0418(8) .8945(2) .039(3) C15 1 -.0960(4) -0.2908(8) .9385(2) .030(1) H15A 1 -.0300(4) -0.3286(8) .9643(2) .039(3) H15B 1 -0.1315(4) -0.4215(8) .9220(2) .039(3) C16 1 -0.1623(4) -0.1611(8) .9850(3) .031(1) H16A 1 -0.1222(4) -0.1215(8) 1.0291(3) .039(3) H16B 1 -0.2219(4) -0.2451(8) .9966(3) .039(3) C17 1 -0.1991(4) .0437(8) .9428(3) .030(2) H17 1 -0.1497(4) .1582(8) .9578(3) .039(3) C18 1 -0.2706(4) -0.1460(8) .8306(2) .032(1) H18A 1 -0.2574(4) -0.1788(8) .7823(2) .078(5) H18B 1 -0.3343(4) -.0657(8) .8306(2) .078(5) H18C 1 -0.2767(4) -0.2773(8) .8568(2) .078(5) C19 1 -0.1113(4) -0.2717(8) .6424(3) .036(1) H19A 1 -0.1650(4) -0.1649(8) .6352(3) .078(5) H19B 1 -0.1346(4) -0.3857(8) .6715(3) .078(5) H19C 1 -.0959(4) -0.3288(8) .5971(3) .078(5) C20 1 -0.3055(4) .1200(8) .9608(3) .028(1) H20 1 -0.3534(4) -.0011(8) .9509(3) .039(3) C21 1 -0.3493(4) .3068(8) .9155(3) .042(2) H21A 1 -0.4165(4) .3454(8) .9299(3) .078(5) H21B 1 -0.3559(4) .2653(8) .8661(3) .078(5) H21C 1 -0.3032(4) .4278(8) .9219(3) .078(5) C22 1 -0.3077(4) .1727(8) 1.0396(2) .031(2) H22A 1 -0.2826(4) .0479(8) 1.0669(2) .039(3) H22B 1 -0.2588(4) .2888(8) 1.0510(2) .039(3) C23 1 -0.4111(4) .237(1) 1.0643(3) .045(2) H23A 1 -0.4630(4) .134(1) 1.0456(3) .039(3) H23B 1 -0.4304(4) .376(1) 1.0439(3) .039(3) C24 1 -0.4148(4) .250(1) 1.1439(3) .043(2) H24A 1 -0.4857(4) .284(1) 1.1536(3) .039(3) H24B 1 -0.3986(4) .109(1) 1.1639(3) .039(3) C25 1 -0.3439(4) .4101(9) 1.1826(3) .039(2) H25 1 -0.2724(4) .3672(9) 1.1754(3) .039(3) C26 1 -0.3592(6) .6339(9) 1.1530(3) .072(2) H26A 1 -0.3518(6) .6323(9) 1.1026(3) .078(5) H26B 1 -0.3080(6) .7283(9) 1.1763(3) .078(5) H26C 1 -0.4276(6) .6839(9) 1.1611(3) .078(5) C27 1 -0.3542(5) .404(1) 1.2611(3) .070(2) H27A 1 -0.3078(5) .507(1) 1.2847(3) .078(5) H27B 1 -0.3367(5) .263(1) 1.2791(3) .078(5) H27C 1 -0.4245(5) .438(1) 1.2700(3) .078(5) C28 1 .5318(5) -0.4887(9) .6425(3) .035(2) C29 1 .4497(4) -0.6243(9) .6192(3) .034(1) H29 1 .4458(4) -0.7629(9) .6375(3) .039(3) C30 1 .3739(4) -0.5494(8) .5685(3) .033(2) H30 1 .3201(4) -0.6408(8) .5518(3) .039(3) C31 1 .3763(4) -0.3442(8) .5423(2) .023(1) C32 1 .4588(4) -0.2158(8) .5648(3) .039(2) H32 1 .4622(4) -.0772(8) .5465(3) .039(3) C33 1 .5377(5) -0.2873(9) .6142(3) .037(2) H33 1 .5940(5) -0.1986(9) .6279(3) .039(3) C34 1 .6107(5) -0.5653(9) .7001(3) .052(2) H34A 1 .5941(5) -0.7096(9) .7134(3) .078(5) H34B 1 .6098(5) -0.4728(9) .7409(3) .078(5) H34C 1 .6786(5) -0.5627(9) .6830(3) .078(5)