#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008491.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_2008491 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 786 _journal_page_last 787 _publ_section_title ; 10\b-Hydroxy-6\a-(3,4,5-trimethoxyphenyl)-2,3,6,6a\a,7,9,9a\b,10- octahydroisobenzofuro[5,6-g][1,4]benzodioxin-7-one ; loop_ _publ_author_name 'A. Sergi Capilla' 'M. Dolors Pujol' 'Xavier Solans' 'Merc\`e Font-Bardia' _chemical_formula_moiety 'C23 H24 O8' _chemical_formula_sum 'C23 H24 O8' _chemical_formula_weight 428.42 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.608(3) _cell_length_b 10.393(4) _cell_length_c 12.455(5) _cell_angle_alpha 109.36(4) _cell_angle_beta 102.24(3) _cell_angle_gamma 92.10(3) _cell_volume 1020.4(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.394 _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 .7926(2) -.2207(2) -.05308(16) .0666(5) Uani d . 1 . . O O2 .5598(2) -.16005(19) -.12782(16) .0673(5) Uani d . 1 . . O O3 .08836(18) -.50645(16) .24986(14) .0504(4) Uani d . 1 . . O O4 .41109(18) -.49362(17) .37107(14) .0489(4) Uani d . 1 . . O O5 .2235(2) -.42251(16) -.11601(14) .0521(4) Uani d . 1 . . O O6 1.07157(18) .06853(15) .29025(14) .0508(4) Uani d . 1 . . O O7 .92697(18) .23058(14) .44678(13) .0454(4) Uani d . 1 . . O O8 .63402(18) .15183(16) .45865(14) .0530(4) Uani d . 1 . . O C1 .6518(3) -.2189(2) -.0583(2) .0524(6) Uani d . 1 . . C C2 .3919(4) -.1808(3) -.1274(2) .0616(7) Uani d . 1 . . C C3 .3957(3) -.2111(2) -.01501(19) .0427(5) Uani d . 1 . . C C4 .2566(3) -.3023(2) -.01213(18) .0409(5) Uani d . 1 . . C C5 .3035(2) -.34569(18) .09467(17) .0354(4) Uani d . 1 . . C C6 .1816(3) -.4001(2) .13035(19) .0406(5) Uani d . 1 . . C C7 .2136(2) -.4510(2) .22068(18) .0388(4) Uani d . 1 . . C C8 .1362(4) -.5851(3) .3240(3) .0665(8) Uani d . 1 . . C C9 .2769(3) -.5124(3) .4194(3) .0631(7) Uani d . 1 . . C C10 .3713(2) -.44551(19) .28024(17) .0371(4) Uani d . 1 . . C C11 .4932(2) -.39075(19) .24585(17) .0354(4) Uani d . 1 . . C C12 .4621(2) -.34057(17) .15356(16) .0331(4) Uani d . 1 . . C C13 .6046(2) -.28397(18) .12151(17) .0340(4) Uani d . 1 . . C C14 .5457(3) -.28124(19) -.00243(17) .0389(5) Uani d . 1 . . C C15 .6862(2) -.14555(17) .21133(16) .0320(4) Uani d . 1 . . C C16 .8415(2) -.10559(19) .21136(18) .0364(4) Uani d . 1 . . C C17 .9216(2) .0205(2) .28933(18) .0366(4) Uani d . 1 . . C C18 .8488(2) .10476(18) .37096(16) .0347(4) Uani d . 1 . . C C19 .6947(2) .06448(19) .37293(17) .0357(4) Uani d . 1 . . C C20 .6121(2) -.05965(19) .29219(17) .0355(4) Uani d . 1 . . C C21 1.1359(4) -.0072(3) .1945(3) .0645(8) Uani d . 1 . . C C22 1.0273(5) .2245(4) .5504(3) .0762(10) Uani d . 1 . . C C23 .4665(3) .1473(3) .4415(3) .0674(8) Uani d . 1 . . C H5O .122(4) -.434(3) -.148(3) .084(10) Uiso d . 1 . . H H2 .340(3) -.260(3) -.202(2) .056(7) Uiso d . 1 . . H H2A .340(3) -.093(3) -.126(2) .069(8) Uiso d . 1 . . H H3 .412(3) -.125(2) .048(2) .045(6) Uiso d . 1 . . H H4 .150(2) -.251(2) -.0143(17) .029(5) Uiso d . 1 . . H H6 .076(3) -.404(3) .090(2) .056(7) Uiso d . 1 . . H H8 .047(3) -.598(3) .358(2) .054(7) Uiso d . 1 . . H H8A .186(4) -.683(4) .276(3) .114(13) Uiso d . 1 . . H H9 .232(5) -.414(4) .463(3) .119(13) Uiso d . 1 . . H H9A .319(4) -.575(3) .464(3) .078(9) Uiso d . 1 . . H H11 .604(3) -.390(2) .2865(19) .041(6) Uiso d . 1 . . H H13 .688(2) -.350(2) .1239(18) .036(5) Uiso d . 1 . . H H14 .526(3) -.372(2) -.050(2) .047(6) Uiso d . 1 . . H H16 .894(3) -.162(2) .163(2) .040(6) Uiso d . 1 . . H H20 .507(3) -.084(2) .2970(19) .039(6) Uiso d . 1 . . H H21 1.048(4) -.023(3) .120(3) .077(9) Uiso d . 1 . . H H21A 1.231(4) .044(3) .199(3) .077(9) Uiso d . 1 . . H H21B 1.166(4) -.092(4) .211(3) .102(12) Uiso d . 1 . . H H22 1.112(5) .172(4) .534(3) .111(14) Uiso d . 1 . . H H22A 1.069(4) .310(4) .598(3) .085(10) Uiso d . 1 . . H H22B .954(6) .184(5) .598(5) .17(2) Uiso d . 1 . . H H23 .420(5) .056(4) .443(3) .118(14) Uiso d . 1 . . H H23A .451(3) .224(3) .504(3) .074(9) Uiso d . 1 . . H H23B .426(4) .173(4) .370(3) .099(12) Uiso d . 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 .0711(13) .0721(12) .0514(11) -.0160(9) .0252(9) .0105(9) O2 .0852(13) .0681(12) .0522(10) -.0163(10) .0124(9) .0306(9) O3 .0412(8) .0551(9) .0519(9) -.0123(7) .0068(7) .0191(8) O4 .0470(9) .0554(9) .0496(9) -.0010(7) .0073(7) .0283(8) O5 .0513(10) .0440(9) .0437(9) -.0006(7) -.0044(7) .0031(7) O6 .0418(8) .0449(8) .0537(9) -.0129(6) .0145(7) .0016(7) O7 .0494(8) .0280(7) .0451(8) -.0100(6) .0007(7) .0028(6) O8 .0451(9) .0449(8) .0483(9) -.0033(7) .0131(7) -.0108(7) C1 .0714(17) .0415(11) .0349(11) -.0135(11) .0141(11) .0023(9) C2 .0794(19) .0557(15) .0487(14) -.0107(14) .0003(13) .0279(12) C3 .0602(13) .0264(9) .0347(10) -.0020(9) .0037(9) .0071(8) C4 .0459(11) .0343(10) .0362(10) .0041(8) .0031(9) .0084(8) C5 .0398(10) .0250(8) .0349(10) -.0006(7) .0029(8) .0062(7) C6 .0331(10) .0392(10) .0416(11) -.0032(8) -.0004(8) .0101(9) C7 .0376(10) .0327(10) .0404(11) -.0058(8) .0077(8) .0073(8) C8 .0600(16) .0739(19) .0767(19) -.0119(14) .0166(14) .0421(16) C9 .0584(16) .0764(19) .0625(17) -.0044(14) .0118(13) .0375(15) C10 .0430(11) .0280(9) .0350(10) -.0018(8) .0044(8) .0077(8) C11 .0337(10) .0297(9) .0359(10) -.0021(7) .0021(8) .0068(7) C12 .0371(10) .0224(8) .0335(9) -.0018(7) .0063(8) .0036(7) C13 .0372(10) .0242(8) .0366(10) -.0006(7) .0093(8) .0054(7) C14 .0522(12) .0241(9) .0318(10) -.0068(8) .0091(8) .0004(7) C15 .0354(9) .0239(8) .0327(9) -.0016(7) .0052(7) .0069(7) C16 .0389(10) .0281(9) .0384(10) .0001(8) .0108(8) .0060(8) C17 .0331(10) .0356(9) .0389(10) -.0038(8) .0064(8) .0124(8) C18 .0397(10) .0247(8) .0316(9) -.0050(7) .0006(8) .0051(7) C19 .0384(10) .0292(9) .0348(10) .0008(7) .0082(8) .0057(7) C20 .0345(10) .0297(9) .0365(10) -.0035(7) .0077(8) .0053(8) C21 .0493(15) .0685(18) .0681(18) -.0123(13) .0278(14) .0072(14) C22 .082(2) .0580(17) .0532(17) .0016(16) -.0240(16) -.0017(14) C23 .0551(16) .0619(17) .0651(19) .0092(13) .0184(14) -.0068(15) 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 . 1.201(3) no O2 C1 . 1.359(3) no O2 C2 . 1.454(4) no O3 C7 . 1.373(2) no O3 C8 . 1.433(3) yes O4 C10 . 1.368(3) no O4 C9 . 1.446(3) yes O5 C4 . 1.436(3) yes O5 H5O . .87(3) no O6 C17 . 1.363(2) no O6 C21 . 1.428(3) no O7 C18 . 1.379(2) no O7 C22 . 1.415(3) no O8 C19 . 1.366(2) no O8 C23 . 1.409(3) no C1 C14 . 1.505(3) no C2 C3 . 1.528(3) no C2 H2 . 1.01(3) no C2 H2A . 1.03(3) no C3 C14 . 1.511(3) no C3 C4 . 1.514(3) no C3 H3 . .96(2) no C4 C5 . 1.523(3) no C4 H4 . 1.083(19) no C5 C6 . 1.392(3) no C5 C12 . 1.396(3) no C6 C7 . 1.377(3) no C6 H6 . .93(3) no C7 C10 . 1.392(3) no C8 C9 . 1.476(4) yes C8 H8 . .98(3) no C8 H8A . 1.14(4) no C9 H9 . 1.11(4) no C9 H9A . 1.02(3) no C10 C11 . 1.384(3) no C11 C12 . 1.394(3) no C11 H11 . .98(2) no C12 C13 . 1.523(3) no C13 C14 . 1.529(3) no C13 C15 . 1.530(3) no C13 H13 . 1.02(2) no C14 H14 . .92(2) no C15 C16 . 1.385(3) no C15 C20 . 1.392(3) no C16 C17 . 1.394(3) no C16 H16 . .90(2) no C17 C18 . 1.383(3) no C18 C19 . 1.384(3) no C19 C20 . 1.397(3) no C20 H20 . .95(2) no C21 H21 . 1.03(3) no C21 H21A . .94(3) no C21 H21B . 1.00(4) no C22 H22 . .94(4) no C22 H22A . .90(4) no C22 H22B . 1.11(6) no C23 H23 . 1.02(4) no C23 H23A . .95(3) no C23 H23B . 1.01(4) no _cod_database_code 2008491