#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011021.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_2011021 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 700 _journal_page_last 701 _publ_section_title ; Octa-O-acetyl \b,\b-thio-trehalose ; _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 'P 21' loop_ _publ_author_name 'F\"arnb\"ack, Magnus' 'Eriksson, Lars' 'Widmalm, G\"oran' _chemical_formula_sum 'C28 H38 O18 S' _chemical_formula_weight 694.64 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.463(4) _cell_length_b 5.805(2) _cell_length_c 20.927(7) _cell_angle_alpha 90.00 _cell_angle_beta 101.27(4) _cell_angle_gamma 90.00 _cell_volume 1723.0(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.339 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S .53792(12) .4249(4) .68600(10) .0639(7) Uani d U 1 . . S C1 .6308(4) .2266(15) .6828(3) .055(2) Uani d U 1 . . C H1 .6045 .0764 .6674 .066 Uiso calc R 1 . . H C2 .6983(4) .3110(15) .6394(3) .053(2) Uani d U 1 . . C H2 .7252 .4613 .6541 .064 Uiso calc R 1 . . H O2 .6499(3) .3200(10) .5710(2) .0550(14) Uani d U 1 . . O C21 .6223(5) .542(2) .5472(4) .061(2) Uani d U 1 . . C O21 .6331(4) .7011(12) .5815(3) .083(2) Uani d U 1 . . O C22 .5764(5) .5254(19) .4769(3) .086(3) Uani d U 1 . . C H21 .5786 .3688 .4625 .129 Uiso calc R 1 . . H H22 .6092 .6227 .4517 .129 Uiso calc R 1 . . H H23 .5119 .5742 .4715 .129 Uiso calc R 1 . . H C3 .7766(4) .1301(14) .6394(3) .053(2) Uani d U 1 . . C H3 .7520 -.0059 .6139 .063 Uiso calc R 1 . . H O3 .8468(3) .2486(9) .6102(2) .0572(14) Uani d U 1 . . O C31 .8995(6) .118(2) .5751(5) .075(3) Uani d U 1 . . C O31 .8904(4) -.0818(16) .5661(3) .096(2) Uani d U 1 . . O C32 .9683(5) .279(2) .5518(4) .120(4) Uani d U 1 . . C H31 .9574 .4341 .5646 .180 Uiso calc R 1 . . H H32 .9595 .2712 .5052 .180 Uiso calc R 1 . . H H33 1.0316 .2345 .5708 .180 Uiso calc R 1 . . H C4 .8234(4) .0629(15) .7093(3) .053(2) Uani d U 1 . . C H4 .8670 .1840 .7291 .063 Uiso calc R 1 . . H O4 .8731(3) -.1557(9) .7093(2) .0605(16) Uani d U 1 . . O C41 .9717(5) -.1506(19) .7223(5) .076(3) Uani d U 1 . . C O41 1.0126(3) .0264(13) .7275(4) .105(2) Uani d U 1 . . O C42 1.0083(5) -.3871(16) .7228(4) .085(3) Uani d U 1 . . C H41 .9568 -.4942 .7170 .128 Uiso calc R 1 . . H H42 1.0499 -.4164 .7637 .128 Uiso calc R 1 . . H H43 1.0422 -.4051 .6880 .128 Uiso calc R 1 . . H C5 .7494(4) .0126(15) .7526(3) .056(2) Uani d U 1 . . C H5 .7137 -.1257 .7361 .067 Uiso calc R 1 . . H C6 .7913(5) -.0212(17) .8230(3) .070(3) Uani d U 1 . . C H6A .7420 -.0305 .8484 .084 Uiso calc R 1 . . H H6B .8280 -.1621 .8293 .084 Uiso calc R 1 . . H O6 .8525(3) .1815(11) .8432(2) .0716(17) Uani d U 1 . . O C61 .8970(7) .191(3) .9078(5) .093(3) Uani d U 1 . . C O61 .8818(6) .0370(19) .9434(3) .160(4) Uani d U 1 . . O C62 .9567(5) .394(2) .9218(4) .108(4) Uani d U 1 . . C H61 .9549 .4802 .8824 .162 Uiso calc R 1 . . H H62 1.0203 .3475 .9390 .162 Uiso calc R 1 . . H H63 .9341 .4888 .9531 .162 Uiso calc R 1 . . H O5 .6860(3) .2049(10) .7472(2) .0569(15) Uani d U 1 . . O C1' .4740(4) .2558(16) .7339(3) .058(2) Uani d U 1 . . C H1' .5078 .1113 .7464 .070 Uiso calc R 1 . . H C2' .4616(4) .3865(15) .7951(3) .056(2) Uani d U 1 . . C H2' .4400 .5444 .7845 .067 Uiso calc R 1 . . H O2' .5507(3) .3852(10) .8402(2) .0622(15) Uani d U 1 . . O C21' .5953(6) .590(2) .8574(4) .066(3) Uani d U 1 . . C O21' .5645(4) .7743(12) .8374(3) .087(2) Uani d U 1 . . O C22' .6854(4) .5497(18) .9038(4) .082(3) Uani d U 1 . . C H21' .6930 .3879 .9127 .123 Uiso calc R 1 . . H H22' .6847 .6312 .9436 .123 Uiso calc R 1 . . H H23' .7369 .6041 .8851 .123 Uiso calc R 1 . . H C3' .3934(4) .2574(14) .8317(4) .055(2) Uani d U 1 . . C H3' .4241 .1194 .8531 .066 Uiso calc R 1 . . H O3' .3752(3) .4253(10) .8816(3) .0650(14) Uani d U 1 . . O C31' .3818(6) .354(2) .9449(5) .077(3) Uani d U 1 . . C O31' .3996(5) .1564(14) .9602(3) .113(3) Uani d U 1 . . O C32' .3624(6) .546(2) .9868(4) .101(3) Uani d U 1 . . C H31' .3522 .6848 .9616 .152 Uiso calc R 1 . . H H32' .4152 .5661 1.0221 .152 Uiso calc R 1 . . H H33' .3071 .5112 1.0040 .152 Uiso calc R 1 . . H C4' .3017(4) .1933(16) .7878(4) .061(2) Uani d U 1 . . C H4' .2628 .3293 .7739 .073 Uiso calc R 1 . . H O4' .2525(3) .0275(10) .8212(2) .0700(17) Uani d U 1 . . O C41' .1832(6) .111(2) .8524(5) .078(3) Uani d U 1 . . C O41' .1598(4) .3051(14) .8488(4) .096(2) Uani d U 1 . . O C42' .1448(5) -.0890(19) .8855(4) .105(4) Uani d U 1 . . C H41' .1786 -.2267 .8790 .158 Uiso calc R 1 . . H H42' .0791 -.1092 .8671 .158 Uiso calc R 1 . . H H43' .1524 -.0583 .9313 .158 Uiso calc R 1 . . H C5' .3267(4) .0615(16) .7287(3) .062(2) Uani d U 1 . . C H5' .3625 -.0775 .7443 .074 Uiso calc R 1 . . H C6' .2385(5) -.007(2) .6775(4) .099(4) Uani d U 1 . . C H6A' .1949 -.0926 .6982 .119 Uiso calc R 1 . . H H6B' .2066 .1304 .6579 .119 Uiso calc R 1 . . H O6' .2673(5) -.1426(18) .6295(4) .143(4) Uani d U 1 . . O C61' .2379(8) -.333(3) .6172(7) .114(4) Uani d U 1 . . C O61' .1890(8) -.415(2) .6486(8) .304(9) Uani d U 1 . . O C62' .2739(5) -.4741(18) .5692(4) .095(3) Uani d U 1 . . C H61' .2438 -.6222 .5659 .143 Uiso calc R 1 . . H H62' .3408 -.4934 .5829 .143 Uiso calc R 1 . . H H63' .2607 -.3990 .5276 .143 Uiso calc R 1 . . H O5' .3831(3) .2069(11) .6965(2) .0666(16) Uani d U 1 . . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S .0488(10) .0704(18) .0754(15) .0045(11) .0194(10) .0039(14) C1 .039(3) .073(7) .054(4) .003(4) .012(3) .002(5) C2 .036(3) .068(6) .055(4) .000(3) .009(3) .001(4) O2 .058(3) .060(4) .044(3) -.009(3) .006(2) .001(3) C21 .045(4) .065(7) .075(6) .003(5) .015(4) .007(5) O21 .077(4) .058(5) .106(5) -.003(4) -.003(3) -.003(4) C22 .079(5) .113(9) .060(5) .019(6) .001(4) .013(5) C3 .044(4) .060(6) .059(4) -.006(3) .024(3) .004(4) O3 .049(3) .067(4) .059(3) -.007(3) .021(2) -.002(3) C31 .056(5) .098(8) .078(7) -.001(6) .033(5) -.016(7) O31 .096(4) .099(6) .102(5) .009(5) .042(4) -.015(6) C32 .102(6) .158(10) .123(8) -.053(7) .078(6) -.039(8) C4 .047(4) .049(6) .066(5) .003(4) .020(3) .003(4) O4 .039(2) .063(5) .079(4) .008(2) .011(2) -.002(3) C41 .044(4) .081(7) .100(7) .011(4) .008(5) -.003(7) O41 .055(4) .069(5) .184(7) -.006(3) .008(4) -.012(5) C42 .054(5) .067(6) .135(8) .021(4) .023(5) .006(7) C5 .050(4) .067(7) .055(4) .003(4) .018(3) .004(4) C6 .063(5) .094(8) .050(4) -.005(5) .004(4) .009(5) O6 .066(3) .095(5) .052(3) .001(3) .005(3) .002(3) C61 .078(6) .138(11) .057(6) .008(6) .003(5) -.011(6) O61 .183(7) .180(10) .087(6) -.028(7) -.046(5) .051(6) C62 .086(6) .138(10) .094(7) -.002(6) .001(5) -.040(7) O5 .044(3) .074(5) .052(3) .010(3) .008(2) .006(3) C1' .034(3) .078(7) .062(4) -.012(4) .007(3) .000(5) C2' .040(3) .059(7) .069(5) -.008(4) .012(3) .010(4) O2' .052(3) .067(5) .065(3) -.004(3) .007(2) -.003(3) C21' .060(5) .072(7) .068(6) -.003(5) .019(4) -.014(6) O21' .078(4) .069(5) .106(5) -.008(4) .001(3) -.004(4) C22' .063(4) .096(8) .084(6) -.008(5) .008(4) -.007(6) C3' .059(4) .036(6) .074(5) .002(4) .021(4) -.003(4) O3' .065(3) .056(4) .077(3) .003(3) .022(3) -.006(3) C31' .083(6) .080(8) .074(6) -.006(6) .030(5) -.001(6) O31' .176(6) .084(6) .093(5) .025(5) .059(5) .016(4) C32' .133(7) .101(9) .077(6) .014(7) .039(5) -.020(6) C4' .053(4) .053(6) .080(5) -.009(4) .021(4) -.005(4) O4' .059(3) .065(4) .094(4) .002(3) .035(3) .009(4) C41' .059(5) .096(8) .087(7) .006(6) .029(5) .004(7) O41' .076(4) .097(6) .125(6) .011(4) .047(4) .001(5) C42' .077(5) .130(9) .120(8) .002(6) .046(5) .058(8) C5' .057(4) .063(7) .069(5) -.016(4) .021(4) -.005(4) C6' .054(4) .142(11) .105(7) -.038(5) .021(4) -.048(7) O6' .141(6) .169(9) .138(6) -.081(6) .073(5) -.094(6) C61' .084(7) .104(10) .170(12) .002(7) .063(7) -.026(8) O61' .326(12) .147(10) .55(2) -.062(9) .349(15) -.085(12) C62' .119(7) .083(9) .080(6) -.016(6) .012(5) -.007(6) O5' .040(2) .088(5) .073(3) -.016(3) .013(2) .008(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S C1 . 1.780(7) yes S C1' . 1.784(7) yes C1 C1' . 2.694(8) yes C1 O5 . 1.432(7) ? C1 C2 . 1.537(8) ? C1 H1 . .9800 ? C2 O2 . 1.467(7) ? C2 C3 . 1.545(9) ? C2 H2 . .9800 ? O2 C21 . 1.408(11) ? C21 O21 . 1.164(10) ? C21 C22 . 1.492(10) ? C22 H21 . .9600 ? C22 H22 . .9600 ? C22 H23 . .9600 ? C3 O3 . 1.457(7) ? C3 C4 . 1.537(9) ? C3 H3 . .9800 ? O3 C31 . 1.382(10) ? C31 O31 . 1.180(10) ? C31 C32 . 1.513(12) ? C32 H31 . .9600 ? C32 H32 . .9600 ? C32 H33 . .9600 ? C4 O4 . 1.459(9) ? C4 C5 . 1.558(8) ? C4 H4 . .9800 ? O4 C41 . 1.399(8) ? C41 O41 . 1.180(10) ? C41 C42 . 1.471(12) ? C42 H41 . .9600 ? C42 H42 . .9600 ? C42 H43 . .9600 ? C5 O5 . 1.435(8) ? C5 C6 . 1.493(8) ? C5 H5 . .9800 ? C6 O6 . 1.483(9) ? C6 H6A . .9700 ? C6 H6B . .9700 ? O6 C61 . 1.380(10) ? C61 O61 . 1.210(12) ? C61 C62 . 1.458(15) ? C62 H61 . .9600 ? C62 H62 . .9600 ? C62 H63 . .9600 ? C1' O5' . 1.420(6) ? C1' C2' . 1.530(9) ? C1' H1' . .9800 ? C2' O2' . 1.441(7) ? C2' C3' . 1.555(8) ? C2' H2' . .9800 ? O2' C21' . 1.367(11) ? C21' O21' . 1.202(10) ? C21' C22' . 1.484(10) ? C22' H21' . .9600 ? C22' H22' . .9600 ? C22' H23' . .9600 ? C3' O3' . 1.488(8) ? C3' C4' . 1.505(9) ? C3' H3' . .9800 ? O3' C31' . 1.374(10) ? C31' O31' . 1.203(11) ? C31' C32' . 1.480(13) ? C32' H31' . .9600 ? C32' H32' . .9600 ? C32' H33' . .9600 ? C4' O4' . 1.455(8) ? C4' C5' . 1.555(9) ? C4' H4' . .9800 ? O4' C41' . 1.387(10) ? C41' O41' . 1.174(11) ? C41' C42' . 1.512(13) ? C42' H41' . .9600 ? C42' H42' . .9600 ? C42' H43' . .9600 ? C5' O5' . 1.431(8) ? C5' C6' . 1.550(9) ? C5' H5' . .9800 ? C6' O6' . 1.402(10) ? C6' H6A' . .9700 ? C6' H6B' . .9700 ? O6' C61' . 1.193(13) ? C61' O61' . 1.158(14) ? C61' C62' . 1.469(13) ? C62' H61' . .9600 ? C62' H62' . .9600 ? C62' H63' . .9600 ? _cod_database_code 2011021