#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006373.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_2006373 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1133 _journal_page_last 1136 _publ_section_title ; Two Pairs of Stereoisomers of Dimethyl 2-(3,4,5-Trimethoxyphenyl)tetrahydrofuran-3,4-dicarboxylate ; loop_ _publ_author_name 'Yang, Qing-chuan' 'Song, Yi-qiu' 'Tang, You-qi' 'Pei, Wei-wei' 'Li, Shao-hu' 'Ye, Xiu-lin' _chemical_formula_sum 'C17 H22 O8' _chemical_formula_weight 354.35 _chemical_melting_point '96-97\%' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.385(2) _cell_length_b 19.521(7) _cell_length_c 16.700(8) _cell_angle_alpha 90.00 _cell_angle_beta 96.57(4) _cell_angle_gamma 90.00 _cell_volume 1744.0(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.350 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0488 _refine_ls_wR_factor_obs .1221 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 -.0471(5) .13972(11) .48625(12) .0627(7) Uani d . 1 . O O2 -.3261(4) .23383(15) .61092(13) .0668(7) Uani d . 1 . O O3 -.0054(4) .26417(12) .69898(12) .0536(6) Uani d . 1 . O O4 -.3833(5) .3143(2) .4353(2) .0851(9) Uani d . 1 . O O5 -.1125(5) .36876(12) .52434(14) .0703(8) Uani d . 1 . O O6 .4236(5) .05931(12) .82009(14) .0662(7) Uani d . 1 . O O7 .0610(4) -.03449(12) .80596(12) .0603(7) Uani d . 1 . O O8 -.2660(4) -.04274(12) .67355(13) .0591(7) Uani d . 1 . O C1 .1289(6) .15590(14) .5536(2) .0423(7) Uani d . 1 . C H1 .2971(6) .15110(14) .5372(2) .051 Uiso calc R 1 . H C2 .0845(5) .23269(13) .5708(2) .0372(7) Uani d . 1 . C H2 .2420(5) .25427(13) .5929(2) .045 Uiso calc R 1 . H C3 .0029(6) .26028(15) .4847(2) .0460(8) Uani d . 1 . C H3 .1514(6) .27807(15) .4629(2) .055 Uiso calc R 1 . H C4 -.0842(10) .1960(2) .4370(2) .0850(14) Uani d . 1 . C H4A -.2600(10) .2001(2) .4171(2) .102 Uiso calc R 1 . H H4B .0095(10) .1909(2) .3910(2) .102 Uiso calc R 1 . H C5 -.1087(6) .24290(14) .6274(2) .0391(7) Uani d . 1 . C C6 -.1706(8) .2790(2) .7589(2) .0755(12) Uani d . 1 . C H6A -.0742(8) .2938(2) .8078(2) .091 Uiso calc R 1 . H H6B -.2629(8) .2385(2) .7693(2) .091 Uiso calc R 1 . H H6C -.2848(8) .3147(2) .7395(2) .091 Uiso calc R 1 . H C7 -.1905(7) .3155(2) .4786(2) .0524(9) Uani d . 1 . C C8 -.2771(11) .4273(2) .5210(3) .109(2) Uani d . 1 . C H8A -.2030(11) .4626(2) .5561(3) .131 Uiso calc R 1 . H H8B -.4345(11) .4140(2) .5381(3) .131 Uiso calc R 1 . H H8C -.3034(11) .4443(2) .4668(3) .131 Uiso calc R 1 . H C9 .1034(6) .10569(14) .6208(2) .0411(7) Uani d . 1 . C C10 .2763(6) .10847(15) .6895(2) .0462(8) Uani d . 1 . C H10 .4004(6) .14185(15) .6942(2) .055 Uiso calc R 1 . H C11 .2625(6) .0612(2) .7509(2) .0474(8) Uani d . 1 . C C12 .0785(6) .0114(2) .7438(2) .0465(8) Uani d . 1 . C C13 -.0929(6) .0082(2) .6755(2) .0451(8) Uani d . 1 . C C14 -.0805(6) .05648(15) .6140(2) .0436(8) Uani d . 1 . C H14 -.1971(6) .05525(15) .5685(2) .052 Uiso calc R 1 . H C15 .6185(7) .1078(2) .8302(2) .0685(11) Uani d . 1 . C H15A .7167(7) .1004(2) .8812(2) .082 Uiso calc R 1 . H H15B .5492(7) .1531(2) .8287(2) .082 Uiso calc R 1 . H H15C .7227(7) .1027(2) .7876(2) .082 Uiso calc R 1 . H C16 .2188(8) -.0925(2) .8028(2) .0780(12) Uani d . 1 . C H16A .1985(8) -.1223(2) .8473(2) .094 Uiso calc R 1 . H H16B .3898(8) -.0777(2) .8059(2) .094 Uiso calc R 1 . H H16C .1750(8) -.1166(2) .7531(2) .094 Uiso calc R 1 . H C17 -.4460(7) -.0476(2) .6053(2) .0619(10) Uani d . 1 . C H17A -.5551(7) -.0856(2) .6118(2) .074 Uiso calc R 1 . H H17B -.3632(7) -.0545(2) .5580(2) .074 Uiso calc R 1 . H H17C -.5419(7) -.0061(2) .5997(2) .074 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 .097(2) .0417(13) .0448(13) -.0124(12) -.0101(12) .0017(10) O2 .0385(14) .104(2) .0577(15) -.0069(13) .0039(11) -.0116(13) O3 .0564(13) .064(2) .0405(12) -.0065(12) .0042(11) -.0104(10) O4 .073(2) .093(2) .083(2) .007(2) -.019(2) .013(2) O5 .093(2) .0554(15) .0597(15) .0221(15) -.0032(13) -.0040(12) O6 .078(2) .060(2) .0543(14) -.0016(13) -.0199(13) -.0001(11) O7 .078(2) .0530(14) .0506(13) .0072(13) .0091(12) .0158(11) O8 .0591(14) .0530(14) .0626(14) -.0130(12) -.0042(12) .0128(11) C1 .046(2) .040(2) .040(2) .003(2) .0042(14) -.0017(13) C2 .036(2) .033(2) .041(2) -.0039(13) -.0018(13) -.0003(13) C3 .053(2) .043(2) .042(2) -.007(2) .0046(15) .0037(14) C4 .153(4) .049(2) .047(2) -.004(3) -.015(2) .005(2) C5 .038(2) .034(2) .043(2) -.0026(14) -.0024(14) .0006(13) C6 .092(3) .088(3) .050(2) -.008(2) .021(2) -.013(2) C7 .062(2) .052(2) .042(2) .002(2) .000(2) .010(2) C8 .151(5) .080(3) .096(3) .065(3) .012(3) -.003(3) C9 .053(2) .028(2) .041(2) .0067(15) .0025(14) -.0027(13) C10 .051(2) .036(2) .051(2) -.0011(15) -.001(2) -.0047(14) C11 .058(2) .041(2) .041(2) .010(2) -.003(2) -.0033(14) C12 .058(2) .037(2) .044(2) .008(2) .005(2) .0057(14) C13 .046(2) .036(2) .053(2) -.0008(15) .006(2) -.0015(14) C14 .048(2) .036(2) .046(2) .0014(15) .0032(15) .0018(14) C15 .065(2) .081(3) .055(2) -.002(2) -.010(2) -.021(2) C16 .098(3) .054(2) .081(3) .014(2) .002(2) .021(2) C17 .065(2) .049(2) .069(2) -.010(2) -.004(2) -.005(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 C4 . 1.373(4) yes O1 C1 . 1.421(4) yes O2 C5 . 1.185(3) no O3 C5 . 1.327(3) no O3 C6 . 1.443(4) no O4 C7 . 1.196(4) no O5 C7 . 1.329(4) no O5 C8 . 1.444(4) no O6 C11 . 1.363(4) no O6 C15 . 1.409(4) no O7 C12 . 1.382(3) no O7 C16 . 1.420(4) no O8 C13 . 1.361(4) no O8 C17 . 1.413(4) no C1 C9 . 1.509(4) yes C1 C2 . 1.550(4) yes C1 H1 . .98 no C2 C5 . 1.496(4) yes C2 C3 . 1.552(4) yes C2 H2 . .98 no C3 C7 . 1.494(5) yes C3 C4 . 1.531(5) yes C3 H3 . .98 no C4 H4A . .97 no C4 H4B . .97 no C6 H6A . .96 no C6 H6B . .96 no C6 H6C . .96 no C8 H8A . .96 no C8 H8B . .96 no C8 H8C . .96 no C9 C14 . 1.375(4) no C9 C10 . 1.394(4) no C10 C11 . 1.388(4) no C10 H10 . .93 no C11 C12 . 1.384(4) no C12 C13 . 1.384(4) no C13 C14 . 1.401(4) no C14 H14 . .93 no C15 H15A . .96 no C15 H15B . .96 no C15 H15C . .96 no C16 H16A . .96 no C16 H16B . .96 no C16 H16C . .96 no C17 H17A . .96 no C17 H17B . .96 no C17 H17C . .96 no