#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011330.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_2011330 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1168 _journal_page_last 1169 _publ_section_title ; 1,6-Anhydro-2,3-di-O-benzyl-5C-[(R)-ethoxycarbonyl(hydroxy)methyl]-L- altrofuranose ; loop_ _publ_author_name 'Taillefumier, Claude' 'Charron, Christophe' 'Chapleur, Yves' 'Aubry, Andre' _chemical_name_common ; 1,6-Anhydro-2,3-di-O-Benzyl-5C-(Carbethoxy-1(R)-hydroxymethyl)-L-altrofuranose ; _chemical_formula_sum 'C24 H28 O8' _chemical_formula_weight 444.46 _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 5.6740(14) _cell_length_b 11.699(6) _cell_length_c 33.5340(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2226.0(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.326 _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 .7901(6) .6073(3) .14208(8) .0920(9) Uani d . 1 . . O C1 .8302(7) .7212(5) .15612(12) .0890(14) Uani d . 1 . . C H11 .9408 .7199 .1785 .116 Uiso calc R 1 . . H C2 .6094(6) .7855(3) .16776(10) .0680(9) Uani d . 1 . . C H21 .6528 .8490 .1854 .088 Uiso calc R 1 . . H C3 .5215(6) .8341(3) .12800(10) .0622(8) Uani d . 1 . . C H31 .3762 .7952 .1198 .081 Uiso calc R 1 . . H C4 .7208(6) .8046(4) .09952(11) .0729(10) Uani d . 1 . . C H41 .7475 .8666 .0804 .095 Uiso calc R 1 . . H O4 .9225(5) .7889(3) .12487(9) .1065(12) Uani d . 1 . . O C5 .6807(6) .6893(4) .07783(10) .0683(10) Uani d . 1 . . C C6 .6254(8) .6006(3) .10985(10) .0758(10) Uani d . 1 . . C H61 .4672 .6132 .1199 .099 Uiso calc R 1 . . H H62 .6310 .5248 .0982 .099 Uiso calc R 1 . . H O5 .8922(5) .6571(4) .05771(8) .1104(13) Uani d . 1 . . O H5 .8851 .6775 .0343 .144 Uiso calc . 1 . . H C7 .4882(6) .7014(3) .04625(11) .0644(8) Uani d . 1 . . C H71 .3352 .7142 .0590 .084 Uiso calc R 1 . . H O7 .5486(5) .7962(2) .02231(8) .0848(9) Uani d . 1 . . O H7 .4282 .8295 .0153 .110 Uiso calc . 1 . . H C8 .4785(6) .5947(3) .02018(11) .0686(9) Uani d . 1 . . C O8 .5528(6) .5882(3) -.01323(9) .0946(9) Uani d . 1 . . O O9 .3750(5) .5093(2) .03964(8) .0810(8) Uani d . 1 . . O C9 .3541(12) .4011(4) .01875(15) .1029(16) Uani d . 1 . . C H91 .4843 .3922 .0003 .134 Uiso calc R 1 . . H H92 .3596 .3385 .0377 .134 Uiso calc R 1 . . H C10 .1332(16) .3987(5) -.0027(2) .137(2) Uani d . 1 . . C H10 .1182 .3271 -.0165 .178 Uiso calc R 1 . . H H10B .1297 .4601 -.0217 .178 Uiso calc R 1 . . H H10C .0051 .4072 .0157 .178 Uiso calc R 1 . . H O3 .4794(6) .9548(2) .13268(8) .0820(8) Uani d . 1 . . O C11 .3235(8) .9966(3) .10342(11) .0782(11) Uani d . 1 . . C H11B .1773 .9538 .1043 .102 Uiso calc R 1 . . H H11C .3927 .9870 .0772 .102 Uiso calc R 1 . . H C12 .2748(7) 1.1203(3) .11076(10) .0654(9) Uani d . 1 . . C C13 .4263(9) 1.1911(3) .13033(12) .0808(11) Uani d . 1 . . C H13 .5691 1.1622 .1395 .105 Uiso calc R 1 . . H C14 .3731(11) 1.3047(4) .13690(15) .0984(15) Uani d . 1 . . C H14 .4814 1.3510 .1500 .128 Uiso calc R 1 . . H C15 .1682(11) 1.3490(4) .12474(15) .0977(15) Uani d . 1 . . C H15 .1309 1.4249 .1302 .127 Uiso calc R 1 . . H C16 .0142(10) 1.2812(4) .10417(16) .1049(15) Uani d . 1 . . C H16 -.1263 1.3118 .0947 .136 Uiso calc R 1 . . H C17 .0661(9) 1.1671(4) .09742(15) .0925(13) Uani d . 1 . . C H17 -.0410 1.1216 .0837 .120 Uiso calc R 1 . . H O2 .4317(4) .7205(2) .18621(6) .0656(6) Uani d . 1 . . O C18 .4966(9) .6844(4) .22553(11) .0931(13) Uani d . 1 . . C H18 .5188 .7504 .2426 .121 Uiso calc R 1 . . H H18B .6433 .6419 .2246 .121 Uiso calc R 1 . . H C19 .3039(7) .6103(3) .24169(9) .0672(9) Uani d . 1 . . C C20 .2348(13) .5154(4) .22282(15) .1144(18) Uani d . 1 . . C H20 .3085 .4956 .1990 .149 Uiso calc R 1 . . H C21 .0636(19) .4479(6) .2369(2) .159(3) Uani d . 1 . . C H21B .0202 .3831 .2226 .207 Uiso calc R 1 . . H C22 -.0458(13) .4717(7) .2710(2) .136(3) Uani d . 1 . . C H22 -.1614 .4228 .2808 .177 Uiso calc R 1 . . H C23 .0108(14) .5649(8) .29078(16) .140(3) Uani d . 1 . . C H23 -.0673 .5829 .3143 .181 Uiso calc R 1 . . H C24 .1905(12) .6378(5) .27625(12) .1084(17) Uani d . 1 . . C H24 .2309 .7037 .2901 .141 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 .0818(19) .118(2) .0761(15) .0400(19) .0012(15) .0385(16) C1 .055(2) .137(4) .075(2) -.011(3) -.0155(18) .045(3) C2 .0616(19) .077(2) .0649(17) -.0138(19) -.0178(16) .0123(17) C3 .0604(19) .0586(17) .0676(18) -.0135(17) -.0193(16) .0143(15) C4 .0461(17) .099(3) .0737(19) -.0198(19) -.0174(16) .035(2) O4 .0492(13) .182(3) .0878(17) -.0314(19) -.0206(13) .063(2) C5 .0404(15) .099(3) .0660(18) .0145(18) .0056(14) .0297(19) C6 .083(3) .075(2) .0689(19) .025(2) .008(2) .0194(17) O5 .0619(15) .200(4) .0690(15) .047(2) .0153(13) .042(2) C7 .0513(17) .0682(18) .074(2) .0036(17) -.0021(16) .0171(16) O7 .0921(19) .0736(14) .0887(16) -.0150(15) -.0386(16) .0318(13) C8 .0559(19) .0687(19) .081(2) .0126(17) .0129(18) .0184(17) O8 .106(2) .0917(18) .0866(17) .0068(19) .0311(18) .0105(15) O9 .0897(19) .0704(14) .0827(15) -.0150(15) .0141(15) .0085(13) C9 .138(5) .064(2) .106(3) .000(3) .014(4) .004(2) C10 .171(6) .092(3) .147(5) -.020(4) -.030(5) -.015(3) O3 .102(2) .0600(12) .0844(15) -.0180(15) -.0386(16) .0104(11) C11 .098(3) .0642(19) .073(2) -.010(2) -.027(2) .0056(16) C12 .075(2) .0596(18) .0618(17) -.0117(19) .0039(18) .0049(15) C13 .086(3) .069(2) .088(2) -.001(2) -.005(2) -.0082(19) C14 .117(4) .070(2) .108(3) -.001(3) -.007(3) -.025(2) C15 .113(4) .072(2) .108(3) .008(3) .019(3) -.005(2) C16 .100(4) .082(3) .133(4) .009(3) -.004(3) .023(3) C17 .091(3) .078(2) .109(3) -.014(3) -.017(3) .015(2) O2 .0633(13) .0786(14) .0550(11) -.0068(13) -.0066(10) .0148(10) C18 .101(3) .115(3) .0631(19) -.026(3) -.019(2) .026(2) C19 .076(2) .076(2) .0487(15) .010(2) -.0028(16) .0111(15) C20 .153(5) .094(3) .095(3) -.027(4) .026(4) -.021(3) C21 .208(9) .128(5) .143(5) -.068(6) -.001(6) .023(4) C22 .101(4) .178(7) .130(5) -.024(5) -.013(4) .097(5) C23 .135(6) .208(7) .076(3) .046(6) .044(4) .037(4) C24 .156(5) .108(3) .061(2) .018(4) .013(3) .000(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 . 1.431(6) ? O1 C6 . 1.431(5) ? C1 O4 . 1.414(5) ? C1 C2 . 1.512(6) ? C2 O2 . 1.406(4) ? C2 C3 . 1.533(4) ? C3 O3 . 1.441(4) ? C3 C4 . 1.520(6) ? C4 O4 . 1.438(4) ? C4 C5 . 1.549(6) ? C5 O5 . 1.427(4) ? C5 C6 . 1.526(5) ? C5 C7 . 1.528(5) ? C7 O7 . 1.411(4) ? C7 C8 . 1.525(5) ? C8 O8 . 1.199(4) ? C8 O9 . 1.330(4) ? O9 C9 . 1.452(5) ? C9 C10 . 1.446(10) ? O3 C11 . 1.409(4) ? C11 C12 . 1.493(5) ? C12 C13 . 1.363(5) ? C12 C17 . 1.379(6) ? C13 C14 . 1.380(6) ? C14 C15 . 1.337(8) ? C15 C16 . 1.367(7) ? C16 C17 . 1.385(7) ? O2 C18 . 1.433(4) ? C18 C19 . 1.497(6) ? C19 C20 . 1.337(6) ? C19 C24 . 1.364(6) ? C20 C21 . 1.338(10) ? C21 C22 . 1.332(10) ? C22 C23 . 1.315(9) ? C23 C24 . 1.416(10) ?