#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200728.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_2200728 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1219 _journal_page_last o1221 _publ_section_title ; erythro-2-(2,6-Dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1,3-propanediol ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Langer, Vratislav' 'Lundquist, Knut' _chemical_name_common 'Erythro-2-(2,6-Dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1,3-propandiol' _chemical_formula_moiety 'C20 H26 O8' _chemical_formula_sum 'C20 H26 O8' _chemical_formula_iupac 'C20 H26 O8' _chemical_formula_weight 394.41 _chemical_melting_point '105\%C' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.7627(2) _cell_length_b 9.6220(2) _cell_length_c 18.7387(3) _cell_angle_alpha 90.00 _cell_angle_beta 103.0340(10) _cell_angle_gamma 90.00 _cell_volume 2066.22(6) _cell_formula_units_Z 4 _cell_measurement_temperature 183(2) _exptl_crystal_density_diffrn 1.268 _diffrn_ambient_temperature 183(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 -.00372(7) .26496(8) .25618(4) .02953(17) Uani d . 1 . . O O2 .10719(7) .15028(7) .38367(4) .02695(15) Uani d . 1 . . O O3 .29718(7) .27099(8) .46848(4) .03178(17) Uani d . 1 . . O O4 .38019(7) .69798(8) .33437(4) .02838(16) Uani d . 1 . . O H4 .4048 .7708 .3183 .053(5) Uiso calc R 1 . . H O5 .48713(9) .44577(10) .16854(5) .0444(2) Uani d . 1 . . O H5 .4720 .5075 .1361 .062(5) Uiso calc R 1 . . H O6 .39378(6) .71484(7) .18345(4) .02091(13) Uani d . 1 . . O O7 .27690(7) .93525(8) .21872(5) .03244(18) Uani d . 1 . . O O8 .36330(8) .62600(9) .04555(4) .03223(18) Uani d . 1 . . O C1 .24515(8) .50809(9) .30875(5) .02041(17) Uani d . 1 . . C C2 .14171(8) .45040(10) .26748(5) .02254(18) Uani d . 1 . . C H2 .1036 .4915 .2223 .034(4) Uiso calc R 1 . . H C3 .09503(8) .33186(10) .29329(5) .02154(17) Uani d . 1 . . C C4 .14994(8) .27274(9) .36096(5) .02125(17) Uani d . 1 . . C C5 .25209(8) .33381(10) .40260(5) .02236(17) Uani d . 1 . . C C6 .30055(8) .45055(10) .37606(5) .02256(18) Uani d . 1 . . C H6 .3707 .4904 .4037 .036(4) Uiso calc R 1 . . H C7 -.04562(11) .30136(15) .18097(6) .0378(3) Uani d . 1 . . C H7A -.0761 .3965 .1776 .049(4) Uiso calc R 1 . . H H7B -.1080 .2372 .1582 .055(5) Uiso calc R 1 . . H H7C .0185 .2954 .1556 .040(4) Uiso calc R 1 . . H C8 .40235(10) .32813(14) .51333(7) .0365(3) Uani d . 1 . . C H8A .4649 .3243 .4866 .049(4) Uiso calc R 1 . . H H8B .4251 .2740 .5586 .045(4) Uiso calc R 1 . . H H8C .3887 .4249 .5253 .049(4) Uiso calc R 1 . . H C9 .29599(8) .63374(10) .27772(5) .02065(17) Uani d . 1 . . C H9 .2316 .7017 .2597 .028(3) Uiso calc R 1 . . H C10 .34869(8) .59131(9) .21281(5) .02028(17) Uani d . 1 . . C H10 .2865 .5482 .1738 .025(3) Uiso calc R 1 . . H C11 .45136(10) .49227(12) .23274(6) .0319(2) Uani d . 1 . . C H11A .5174 .5397 .2659 .040(4) Uiso calc R 1 . . H H11B .4291 .4111 .2591 .042(4) Uiso calc R 1 . . H C12 .31469(8) .78403(10) .12923(5) .02170(17) Uani d . 1 . . C C13 .25505(9) .90160(11) .14603(6) .0267(2) Uani d . 1 . . C C14 .17973(11) .97455(13) .08976(7) .0376(3) Uani d . 1 . . C H14 .1388 1.0540 .1007 .058(5) Uiso calc R 1 . . H C15 .16578(11) .92945(15) .01808(8) .0422(3) Uani d . 1 . . C H15 .1147 .9790 -.0199 .059(5) Uiso calc R 1 . . H C16 .22431(11) .81390(14) .00036(6) .0375(3) Uani d . 1 . . C H16 .2136 .7850 -.0492 .047(4) Uiso calc R 1 . . H C17 .29933(9) .74021(11) .05620(5) .02623(19) Uani d . 1 . . C C18 .23050(16) 1.06279(15) .23917(10) .0539(4) Uani d . 1 . . C H18A .2574 1.1402 .2132 .058(5) Uiso calc R 1 . . H H18B .2573 1.0767 .2921 .069(6) Uiso calc R 1 . . H H18C .1451 1.0589 .2262 .058(5) Uiso calc R 1 . . H C19 .33984(14) .56785(14) -.02728(6) .0432(3) Uani d . 1 . . C H19A .2571 .5428 -.0423 .053(5) Uiso calc R 1 . . H H19B .3878 .4847 -.0275 .061(5) Uiso calc R 1 . . H H19C .3586 .6366 -.0615 .045(4) Uiso calc R 1 . . H C20 .02895(14) .16976(15) .43106(9) .0464(3) Uani d . 1 . . C H20A .0702 .2156 .4762 .076(6) Uiso calc R 1 . . H H20B -.0002 .0793 .4430 .055(5) Uiso calc R 1 . . H H20C -.0368 .2278 .4065 .075(6) 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 .0262(3) .0334(4) .0260(3) -.0101(3) -.0004(3) .0032(3) O2 .0318(4) .0198(3) .0305(4) -.0029(3) .0095(3) .0032(3) O3 .0352(4) .0289(4) .0261(4) -.0035(3) -.0039(3) .0079(3) O4 .0394(4) .0256(4) .0211(3) -.0129(3) .0089(3) -.0042(3) O5 .0630(6) .0457(5) .0288(4) .0324(5) .0192(4) .0047(4) O6 .0193(3) .0236(3) .0192(3) -.0003(2) .0030(2) .0013(2) O7 .0367(4) .0259(4) .0369(4) .0050(3) .0129(3) -.0039(3) O8 .0465(5) .0305(4) .0194(3) -.0002(3) .0067(3) -.0021(3) C1 .0222(4) .0177(4) .0218(4) .0004(3) .0060(3) -.0005(3) C2 .0228(4) .0216(4) .0222(4) -.0001(3) .0031(3) .0026(3) C3 .0200(4) .0216(4) .0223(4) -.0010(3) .0034(3) -.0014(3) C4 .0243(4) .0172(4) .0227(4) -.0001(3) .0064(3) .0009(3) C5 .0245(4) .0200(4) .0213(4) .0016(3) .0026(3) .0013(3) C6 .0230(4) .0206(4) .0230(4) -.0009(3) .0028(3) -.0010(3) C7 .0338(6) .0487(7) .0263(5) -.0139(5) -.0026(4) .0055(5) C8 .0318(5) .0404(6) .0309(5) -.0001(5) -.0063(4) .0056(5) C9 .0231(4) .0183(4) .0212(4) -.0005(3) .0063(3) -.0008(3) C10 .0236(4) .0182(4) .0185(4) .0020(3) .0038(3) .0003(3) C11 .0393(6) .0346(5) .0233(5) .0182(5) .0100(4) .0041(4) C12 .0209(4) .0215(4) .0221(4) -.0014(3) .0036(3) .0037(3) C13 .0242(4) .0237(4) .0330(5) .0000(3) .0079(4) .0045(4) C14 .0321(5) .0310(5) .0499(7) .0070(4) .0095(5) .0164(5) C15 .0344(6) .0453(7) .0428(7) .0015(5) -.0002(5) .0237(6) C16 .0410(6) .0424(6) .0246(5) -.0060(5) -.0020(4) .0112(5) C17 .0297(5) .0265(5) .0216(4) -.0051(4) .0040(3) .0040(3) C18 .0686(10) .0365(7) .0635(10) .0178(7) .0295(8) -.0059(6) C19 .0679(9) .0379(6) .0231(5) -.0128(6) .0093(5) -.0082(5) C20 .0544(8) .0394(7) .0555(8) -.0057(6) .0334(7) .0052(6) 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 C3 . 1.3722(11) ? O1 C7 . 1.4278(13) ? O2 C4 . 1.3852(11) ? O2 C20 . 1.4281(15) ? O3 C5 . 1.3695(12) ? O3 C8 . 1.4388(14) ? O4 C9 . 1.4198(11) ? O4 H4 . .8400 ? O5 C11 . 1.4326(13) ? O5 H5 . .8400 ? O6 C12 . 1.3837(11) ? O6 C10 . 1.4589(11) ? O7 C13 . 1.3668(14) ? O7 C18 . 1.4301(15) ? O8 C17 . 1.3717(14) ? O8 C19 . 1.4430(13) ? C1 C6 . 1.3969(13) ? C1 C2 . 1.4007(13) ? C1 C9 . 1.5213(13) ? C2 C3 . 1.3986(13) ? C2 H2 . .9500 ? C3 C4 . 1.4068(13) ? C4 C5 . 1.4053(13) ? C5 C6 . 1.4007(13) ? C6 H6 . .9500 ? C7 H7A . .9800 ? C7 H7B . .9800 ? C7 H7C . .9800 ? C8 H8A . .9800 ? C8 H8B . .9800 ? C8 H8C . .9800 ? C9 C10 . 1.5396(13) ? C9 H9 . 1.0000 ? C10 C11 . 1.5175(13) ? C10 H10 . 1.0000 ? C11 H11A . .9900 ? C11 H11B . .9900 ? C12 C17 . 1.4040(14) ? C12 C13 . 1.4039(14) ? C13 C14 . 1.4028(15) ? C14 C15 . 1.386(2) ? C14 H14 . .9500 ? C15 C16 . 1.387(2) ? C15 H15 . .9500 ? C16 C17 . 1.4000(15) ? C16 H16 . .9500 ? C18 H18A . .9800 ? C18 H18B . .9800 ? C18 H18C . .9800 ? C19 H19A . .9800 ? C19 H19B . .9800 ? C19 H19C . .9800 ? C20 H20A . .9800 ? C20 H20B . .9800 ? C20 H20C . .9800 ? _cod_database_code 2200728