data_2200275 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o456 _journal_page_last o457 _publ_section_title ; \a,\a-Trehalose octaacetate ethyl acetate solvate ; loop_ _publ_author_name 'Thomas C. Baddeley' 'Simon M. Clow' 'Philip J. Cox' 'Anna M. McLaughlin' 'James L. Wardell' _chemical_name_common ; \a,\a-trehalose octaacetate ethyl acetate solvate ; _chemical_formula_moiety 'C28 H38 O19, C4 H8 O2' _chemical_formula_sum 'C32 H46 O21' _chemical_formula_iupac 'C28 H38 O19, C4 H8 O2' _chemical_formula_weight 766.69 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 14.14060(10) _cell_length_b 15.22150(10) _cell_length_c 17.8879(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3850.21(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.323 _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 O1 .24761(12) .50657(11) .69258(8) .0198(4) Uani d . 1 . . O O2 .35494(11) .49212(12) .82096(9) .0240(4) Uani d . 1 . . O O3 .37678(14) .62401(14) .87406(12) .0396(5) Uani d . 1 . . O O4 .23379(13) .37729(11) .89904(9) .0233(4) Uani d . 1 . . O O5 .12059(11) .56622(12) .75952(9) .0219(4) Uani d . 1 . . O O6 .29369(16) .25888(13) .84058(11) .0447(6) Uani d . 1 . . O O7 .05778(13) .34412(11) .81954(9) .0248(4) Uani d . 1 . . O O8 -.00552(17) .34988(14) .93443(11) .0511(6) Uani d . 1 . . O O9 -.07106(13) .54943(13) .70486(11) .0350(5) Uani d . 1 . . O O10 -.1617(2) .43297(16) .67996(14) .0618(7) Uani d . 1 . . O C1 .21990(16) .55554(16) .75623(13) .0188(5) Uani d . 1 . . C H1 .2501 .6134 .7547 .023 Uiso calc R 1 . . H C2 .25432(17) .50563(17) .82486(13) .0201(5) Uani d . 1 . . C H2 .2391 .5393 .8700 .024 Uiso calc R 1 . . H C3 .20747(17) .41666(16) .82907(13) .0190(5) Uani d . 1 . . C H3 .2274 .3796 .7871 .023 Uiso calc R 1 . . H C4 .10119(17) .42917(17) .82853(13) .0208(5) Uani d . 1 . . C H4 .0804 .4561 .8755 .025 Uiso calc R 1 . . H C5 .06921(17) .48476(16) .76238(14) .0220(5) Uani d . 1 . . C H5 .0784 .4521 .7157 .026 Uiso calc R 1 . . H C6 -.03384(18) .5084(2) .77136(16) .0324(7) Uani d . 1 . . C H6A -.0699 .4556 .7821 .039 Uiso calc R 1 . . H H6B -.0409 .5482 .8134 .039 Uiso calc R 1 . . H C7 .40958(19) .55695(19) .84991(14) .0264(6) Uani d . 1 . . C C8 .5118(2) .5332(2) .84639(17) .0361(7) Uani d . 1 . . C H8A .5475 .5729 .8771 .043 Uiso calc R 1 . . H H8B .5334 .5373 .7956 .043 Uiso calc R 1 . . H H8C .5202 .4742 .8642 .043 Uiso calc R 1 . . H C9 .27802(19) .29815(18) .89714(15) .0280(6) Uani d . 1 . . C C10 .3050(2) .27072(19) .97357(15) .0390(7) Uani d . 1 . . C H10A .3269 .2111 .9726 .047 Uiso calc R 1 . . H H10B .2511 .2751 1.0060 .047 Uiso calc R 1 . . H H10C .3545 .3082 .9918 .047 Uiso calc R 1 . . H C11 .00421(19) .31286(18) .87611(15) .0282(6) Uani d . 1 . . C C12 -.0418(2) .2294(2) .85412(19) .0472(9) Uani d . 1 . . C H12A -.1057 .2409 .8389 .057 Uiso calc R 1 . . H H12B -.0419 .1898 .8959 .057 Uiso calc R 1 . . H H12C -.0076 .2035 .8133 .057 Uiso calc R 1 . . H C13 -.1377(2) .5059(2) .66567(17) .0371(7) Uani d . 1 . . C C14 -.1751(3) .5612(2) .60460(19) .0553(9) Uani d . 1 . . C H14A -.2152 .6061 .6251 .066 Uiso calc R 1 . . H H14B -.2110 .5255 .5707 .066 Uiso calc R 1 . . H H14C -.1235 .5881 .5783 .066 Uiso calc R 1 . . H O2' .17063(12) .43271(11) .56594(9) .0247(4) Uani d . 1 . . O O3' .07217(15) .53484(14) .51939(13) .0420(5) Uani d . 1 . . O O4' .33362(13) .39523(11) .48537(9) .0232(4) Uani d . 1 . . O O5' .33080(12) .61010(11) .62208(9) .0232(4) Uani d . 1 . . O O6' .38886(16) .26963(13) .53495(11) .0417(5) Uani d . 1 . . O O7' .50650(12) .44301(12) .57832(9) .0253(4) Uani d . 1 . . O O8' .54067(14) .42584(15) .45635(10) .0412(5) Uani d . 1 . . O O9' .4719(2) .80295(16) .63503(14) .0659(8) Uani d . 1 . . O O10' .49899(14) .67524(12) .69349(9) .0324(5) Uani d . 1 . . O C1' .24934(18) .55685(16) .62600(13) .0215(5) Uani d . 1 . . C H1' .1929 .5941 .6240 .026 Uiso calc R 1 . . H C2' .24842(17) .49390(17) .56036(13) .0204(5) Uani d . 1 . . C H2' .2422 .5276 .5139 .025 Uiso calc R 1 . . H C3' .33764(17) .43937(16) .55684(13) .0205(5) Uani d . 1 . . C H3' .3381 .3961 .5974 .025 Uiso calc R 1 . . H C4' .42535(17) .49699(16) .56123(13) .0216(5) Uani d . 1 . . C H4' .4350 .5285 .5141 .026 Uiso calc R 1 . . H C5' .41790(17) .56145(17) .62628(14) .0222(5) Uani d . 1 . . C H5' .4206 .5293 .6737 .027 Uiso calc R 1 . . H C6' .4969(2) .62841(19) .62355(15) .0308(6) Uani d . 1 . . C H6'A .5569 .5991 .6153 .037 Uiso calc R 1 . . H H6'B .4863 .6692 .5827 .037 Uiso calc R 1 . . H C7' .08524(19) .4614(2) .54100(14) .0283(6) Uani d . 1 . . C C8' .0144(2) .3895(2) .54421(16) .0398(7) Uani d . 1 . . C H8'A -.0462 .4115 .5288 .048 Uiso calc R 1 . . H H8'B .0101 .3677 .5945 .048 Uiso calc R 1 . . H H8'C .0334 .3427 .5115 .048 Uiso calc R 1 . . H C9' .35853(18) .30908(17) .48195(15) .0255(6) Uani d . 1 . . C C10' .3451(2) .27493(19) .40502(15) .0334(7) Uani d . 1 . . C H10D .3494 .2120 .4055 .040 Uiso calc R 1 . . H H10E .3932 .2985 .3729 .040 Uiso calc R 1 . . H H10F .2840 .2922 .3869 .040 Uiso calc R 1 . . H C11' .55735(19) .40935(18) .52039(16) .0294(6) Uani d . 1 . . C C12' .6326(2) .3503(2) .54965(16) .0374(7) Uani d . 1 . . C H12D .6811 .3435 .5126 .045 Uiso calc R 1 . . H H12E .6058 .2939 .5612 .045 Uiso calc R 1 . . H H12F .6594 .3754 .5941 .045 Uiso calc R 1 . . H C13' .4874(2) .7633(2) .69125(18) .0431(8) Uani d . 1 . . C C14' .4987(3) .8022(2) .76725(19) .0660(11) Uani d . 1 . . C H14D .4592 .8532 .7716 .079 Uiso calc R 1 . . H H14E .5635 .8186 .7748 .079 Uiso calc R 1 . . H H14F .4806 .7597 .8043 .079 Uiso calc R 1 . . H O11 .74712(16) .56486(15) .82116(12) .0490(6) Uani d . 1 . . O O12 .71925(17) .55070(17) .94391(12) .0548(6) Uani d . 1 . . O C15 .8210(3) .7094(2) .8284(2) .0550(9) Uani d . 1 . . C H15A .8571 .6980 .7840 .066 Uiso calc R 1 . . H H15B .8570 .6919 .8715 .066 Uiso calc R 1 . . H H15C .8070 .7710 .8315 .066 Uiso calc R 1 . . H C16 .7312(2) .6585(2) .82579(19) .0456(8) Uani d . 1 . . C H16A .6945 .6712 .8703 .055 Uiso calc R 1 . . H H16B .6947 .6772 .7828 .055 Uiso calc R 1 . . H C17 .7390(2) .5199(2) .8839(2) .0459(8) Uani d . 1 . . C C18 .7531(3) .4221(3) .8711(2) .0674(11) Uani d . 1 . . C H18A .6982 .3907 .8880 .081 Uiso calc R 1 . . H H18B .8075 .4024 .8984 .081 Uiso calc R 1 . . H H18C .7623 .4112 .8187 .081 Uiso calc R 1 . . H 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 O1 .0229(9) .0183(8) .0182(8) -.0004(8) .0047(7) .0010(7) O2 .0195(9) .0256(9) .0268(9) -.0002(8) -.0012(7) -.0016(8) O3 .0302(11) .0328(12) .0557(13) -.0046(10) -.0040(10) -.0127(10) O4 .0304(10) .0220(9) .0176(9) .0040(8) -.0001(7) .0009(7) O5 .0191(9) .0234(9) .0231(9) -.0002(7) .0021(7) .0014(7) O6 .0684(16) .0346(12) .0312(11) .0202(11) -.0044(10) -.0064(9) O7 .0273(10) .0218(9) .0253(9) -.0078(8) .0038(8) -.0042(7) O8 .0765(17) .0455(13) .0314(11) -.0313(13) .0196(12) -.0086(10) O9 .0269(11) .0413(12) .0368(11) -.0018(10) -.0098(8) .0084(9) O10 .0861(19) .0407(14) .0587(15) -.0096(15) -.0148(14) -.0125(12) C1 .0177(13) .0180(13) .0207(12) .0004(10) .0021(9) -.0033(10) C2 .0169(12) .0237(13) .0196(12) .0001(11) .0027(10) .0001(10) C3 .0222(13) .0212(13) .0136(12) .0007(10) .0000(9) .0018(10) C4 .0226(13) .0209(13) .0190(13) -.0036(11) .0019(10) -.0017(11) C5 .0192(13) .0256(14) .0212(13) -.0014(11) .0008(10) .0009(11) C6 .0207(14) .0432(17) .0332(15) -.0006(13) -.0005(11) .0113(13) C7 .0229(14) .0286(16) .0278(14) -.0065(13) -.0015(11) .0028(12) C8 .0217(15) .0430(18) .0437(17) -.0053(13) -.0048(12) .0053(14) C9 .0291(15) .0237(14) .0313(15) .0002(12) -.0019(11) .0022(12) C10 .056(2) .0273(16) .0335(16) .0078(14) -.0074(14) .0041(13) C11 .0314(15) .0257(15) .0276(14) -.0065(12) .0042(12) .0006(12) C12 .051(2) .0342(18) .057(2) -.0168(16) .0208(16) -.0109(16) C13 .0327(16) .0384(19) .0403(17) .0089(15) -.0049(12) -.0122(14) C14 .058(2) .055(2) .052(2) .016(2) -.0237(17) -.0106(17) O2' .0228(9) .0245(9) .0268(9) -.0045(8) .0000(7) -.0001(8) O3' .0297(12) .0381(13) .0581(14) .0002(10) -.0094(10) .0038(11) O4' .0306(10) .0178(9) .0212(9) .0034(8) -.0006(8) -.0019(7) O5' .0254(9) .0201(9) .0242(9) -.0027(8) .0032(8) .0012(7) O6' .0623(15) .0266(11) .0363(12) .0119(10) -.0011(10) .0025(9) O7' .0227(9) .0291(10) .0241(9) .0024(8) .0009(7) -.0005(8) O8' .0406(12) .0567(14) .0263(11) .0167(11) .0079(9) .0025(10) O9' .108(2) .0369(14) .0532(15) .0125(14) -.0084(15) .0014(12) O10' .0407(12) .0288(11) .0276(10) -.0099(9) .0002(8) -.0051(8) C1' .0208(13) .0201(13) .0237(12) .0018(11) .0009(11) .0029(10) C2' .0201(13) .0215(13) .0197(12) -.0007(11) .0020(10) .0036(10) C3' .0262(13) .0206(13) .0148(11) .0006(12) -.0009(10) .0004(10) C4' .0232(13) .0215(13) .0201(13) .0026(12) .0022(10) .0017(11) C5' .0210(13) .0230(13) .0225(13) -.0013(11) .0026(10) .0028(11) C6' .0323(16) .0331(16) .0268(14) -.0083(13) .0043(12) -.0074(12) C7' .0226(15) .0369(18) .0254(15) -.0014(13) .0008(11) -.0056(12) C8' .0323(17) .0478(19) .0393(17) -.0096(15) .0021(13) -.0054(14) C9' .0262(15) .0204(14) .0299(14) .0019(11) .0039(11) -.0003(12) C10' .0386(17) .0276(15) .0339(15) .0025(14) .0014(13) -.0080(12) C11' .0262(15) .0308(15) .0313(16) .0000(12) .0082(12) -.0001(12) C12' .0315(16) .0411(18) .0397(17) .0104(14) .0058(13) .0020(14) C13' .052(2) .0328(18) .0445(19) -.0065(16) .0037(15) -.0057(15) C14' .102(3) .046(2) .051(2) -.012(2) .008(2) -.0194(17) O11 .0480(13) .0491(14) .0499(13) .0045(12) .0118(11) .0089(11) O12 .0546(15) .0721(18) .0376(13) -.0106(13) -.0039(11) .0091(12) C15 .062(2) .047(2) .056(2) .0005(19) .0007(18) .0093(17) C16 .050(2) .0387(18) .0486(19) .0053(16) .0095(16) .0055(15) C17 .0206(16) .062(2) .055(2) -.0041(15) -.0004(14) .0170(18) C18 .052(2) .056(2) .094(3) .007(2) .021(2) .028(2) 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 O1 C1' . 1.416(3) Y O1 C1 . 1.416(3) Y O2 C7 . 1.356(3) N O2 C2 . 1.439(3) N O3 C7 . 1.201(3) N O4 C9 . 1.358(3) N O4 C3 . 1.437(3) N O5 C1 . 1.415(3) Y O5 C5 . 1.438(3) Y O6 C9 . 1.196(3) N O7 C11 . 1.351(3) N O7 C4 . 1.442(3) N O8 C11 . 1.194(3) N O9 C13 . 1.348(4) N O9 C6 . 1.443(3) N O10 C13 . 1.189(4) N C1 C2 . 1.523(3) N C2 C3 . 1.510(3) N C3 C4 . 1.515(3) N C4 C5 . 1.523(3) N C5 C6 . 1.510(4) N C7 C8 . 1.491(4) N C9 C10 . 1.479(4) N C11 C12 . 1.480(4) N C13 C14 . 1.477(4) N O2' C7' . 1.359(3) N O2' C2' . 1.445(3) N O3' C7' . 1.197(3) N O4' C9' . 1.359(3) N O4' C3' . 1.445(3) N O5' C1' . 1.410(3) Y O5' C5' . 1.439(3) Y O6' C9' . 1.202(3) N O7' C11' . 1.361(3) N O7' C4' . 1.444(3) N O8' C11' . 1.196(3) N O9' C13' . 1.193(4) N O10' C13' . 1.351(4) N O10' C6' . 1.440(3) N C1' C2' . 1.516(3) N C2' C3' . 1.512(4) N C3' C4' . 1.521(3) N C4' C5' . 1.526(3) N C5' C6' . 1.513(4) N C7' C8' . 1.486(4) N C9' C10' . 1.483(4) N C11' C12' . 1.488(4) N C13' C14' . 1.491(4) N O11 C17 . 1.319(4) N O11 C16 . 1.445(4) N O12 C17 . 1.204(4) N C15 C16 . 1.488(5) N C17 C18 . 1.520(5) N