#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200368.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_2200368 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o514 _journal_page_last o515 _publ_section_title ; (1S*,4S*,5R*,8R*)-8-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-3,7- dioxabicyclo[3.3.0]octan-2-one ; loop_ _publ_author_name 'Light, Mark E.' 'Hursthouse, Michael B.' _chemical_formula_moiety 'C23 H26 O8' _chemical_formula_sum 'C23 H26 O8' _chemical_formula_iupac 'C23 H26 O8' _chemical_formula_weight 430.44 _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 11.839(2) _cell_length_b 8.0773(10) _cell_length_c 22.695(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.84(3) _cell_angle_gamma 90.00 _cell_volume 2169.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.318 _diffrn_ambient_temperature 150(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 C1 .0859(9) .3696(13) .0602(5) .079(3) Uani d . 1 . . C H1A .0236 .3293 .0346 .118 Uiso calc R 1 . . H H1B .0581 .3916 .0997 .118 Uiso calc R 1 . . H H1C .1456 .2857 .0628 .118 Uiso calc R 1 . . H C2 .1774(15) .910(2) -.0272(10) .199(11) Uani d . 1 . . C H2A .1214 .8795 -.0581 .298 Uiso calc R 1 . . H H2B .2470 .9464 -.0454 .298 Uiso calc R 1 . . H H2C .1474 .9993 -.0032 .298 Uiso calc R 1 . . H C3 .4607(14) 1.0700(16) .0764(6) .150(7) Uani d . 1 . . C H3A .4704 1.1750 .0555 .225 Uiso calc R 1 . . H H3B .5283 1.0015 .0723 .225 Uiso calc R 1 . . H H3C .4493 1.0922 .1183 .225 Uiso calc R 1 . . H C4 .2729(7) .5250(12) .1148(4) .050(3) Uani d . 1 . . C H4 .2509 .4188 .1283 .060 Uiso calc R 1 . . H C5 .2191(8) .5965(13) .0668(4) .056(3) Uani d . 1 . . C C6 .2495(11) .7514(15) .0457(5) .091(4) Uani d . 1 . . C C7 .3373(11) .8360(15) .0754(5) .078(4) Uani d . 1 . . C C8 .3924(8) .7692(13) .1245(5) .057(3) Uani d . 1 . . C H8 .4506 .8288 .1450 .068 Uiso calc R 1 . . H C9 .3603(7) .6112(12) .1432(4) .049(3) Uani d . 1 . . C C10 .4171(7) .5431(11) .2002(4) .052(3) Uani d . 1 . . C H10 .4869 .6079 .2106 .062 Uiso calc R 1 . . H C11 .4271(7) .2760(14) .2384(5) .049(3) Uani d . 1 . . C C12 .3704(7) .3793(12) .2854(4) .051(3) Uani d . 1 . . C H12 .3021 .3219 .3002 .061 Uiso calc R 1 . . H C13 .4501(8) .4393(14) .3378(5) .059(3) Uani d . 1 . . C H13 .4069 .4328 .3749 .071 Uiso calc R 1 . . H C14 .3720(8) .6745(13) .2974(4) .068(3) Uani d . 1 . . C H14A .3877 .7803 .2771 .082 Uiso calc R 1 . . H H14B .3118 .6928 .3260 .082 Uiso calc R 1 . . H C15 .3380(7) .5391(13) .2529(4) .054(3) Uani d . 1 . . C H15 .2562 .5435 .2406 .065 Uiso calc R 1 . . H C16 .5580(8) .3500(12) .3478(4) .050(3) Uani d . 1 . . C C17 .5734(9) .2389(13) .3942(4) .061(3) Uani d . 1 . . C H17 .5131 .2218 .4202 .073 Uiso calc R 1 . . H C18 .6743(8) .1513(12) .4042(5) .055(3) Uani d . 1 . . C H18 .6819 .0751 .4360 .066 Uiso calc R 1 . . H C19 .7611(7) .1771(12) .3676(5) .054(3) Uani d . 1 . . C C20 .7496(8) .2892(13) .3197(4) .053(3) Uani d . 1 . . C C21 .6506(8) .3757(12) .3113(4) .053(3) Uani d . 1 . . C H21 .6443 .4543 .2802 .063 Uiso calc R 1 . . H C22 .8290(8) .3968(13) .2333(5) .078(4) Uani d . 1 . . C H22A .8984 .3933 .2110 .117 Uiso calc R 1 . . H H22B .8140 .5111 .2453 .117 Uiso calc R 1 . . H H22C .7656 .3560 .2086 .117 Uiso calc R 1 . . H C23 .8817(9) .0014(17) .4252(6) .120(6) Uani d . 1 . . C H23A .9574 -.0475 .4248 .180 Uiso calc R 1 . . H H23B .8251 -.0869 .4264 .180 Uiso calc R 1 . . H H23C .8755 .0721 .4601 .180 Uiso calc R 1 . . H O1 .1307(6) .5206(9) .0360(3) .067(2) Uani d . 1 . . O O2 .1940(14) .8101(16) -.0014(5) .225(9) Uani d . 1 . . O O3 .3652(9) .9851(11) .0520(3) .134(4) Uani d . 1 . . O O4 .4454(4) .3710(9) .1900(3) .0537(19) Uani d . 1 . . O O5 .4442(5) .1297(9) .2388(3) .0561(19) Uani d . 1 . . O O6 .4720(5) .6101(9) .3259(3) .065(2) Uani d . 1 . . O O7 .8423(5) .2937(8) .2851(3) .063(2) Uani d . 1 . . O O8 .8626(5) .0989(8) .3730(3) .075(2) Uani d . 1 . . O 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 C1 .095(8) .066(8) .073(8) -.011(7) -.028(6) .013(7) C2 .158(15) .17(2) .26(3) -.060(14) -.099(15) .144(18) C3 .236(17) .118(13) .095(11) -.144(13) .001(11) .001(9) C4 .051(6) .047(6) .053(7) -.008(5) .011(5) -.009(6) C5 .071(7) .057(8) .040(7) -.018(6) -.007(6) .005(6) C6 .153(12) .073(9) .043(8) -.055(9) -.025(8) .025(7) C7 .131(11) .067(9) .037(7) -.023(8) .000(7) .017(7) C8 .053(6) .051(7) .068(8) -.018(5) .019(6) -.014(6) C9 .038(6) .049(7) .059(7) -.003(5) .006(5) -.011(6) C10 .043(6) .030(6) .083(8) -.002(5) -.003(6) -.022(5) C11 .033(6) .046(7) .068(8) -.009(5) -.009(5) -.003(7) C12 .043(6) .055(7) .055(7) .003(5) .004(5) -.007(6) C13 .043(6) .073(9) .061(8) -.002(6) -.008(5) -.007(6) C14 .067(7) .079(9) .058(7) .031(6) -.013(6) -.015(6) C15 .042(6) .068(8) .051(7) .007(5) .007(5) -.019(6) C16 .046(6) .057(7) .046(7) -.001(6) -.008(5) -.014(6) C17 .063(7) .073(8) .047(7) .005(6) .008(5) -.014(6) C18 .042(6) .055(7) .069(8) .002(6) -.001(5) -.002(6) C19 .030(6) .044(7) .088(9) .012(5) .006(6) .003(6) C20 .046(6) .062(7) .053(7) -.007(6) .004(5) .002(6) C21 .047(6) .042(6) .069(8) .000(6) -.017(6) -.014(6) C22 .056(7) .079(9) .101(10) .002(6) .012(6) .044(7) C23 .069(8) .165(14) .129(12) .052(8) .037(8) .107(11) O1 .097(5) .066(5) .038(4) -.021(4) -.019(4) .008(4) O2 .40(2) .159(12) .105(9) -.165(13) -.153(11) .099(9) O3 .239(11) .102(7) .060(6) -.090(8) -.023(6) .029(5) O4 .046(4) .062(5) .054(5) .001(3) .007(3) -.012(4) O5 .054(4) .049(5) .066(5) -.003(4) -.003(3) -.007(4) O6 .051(4) .079(6) .064(5) .013(4) -.018(3) -.026(4) O7 .040(4) .063(5) .088(6) .006(3) .005(4) .031(4) O8 .043(4) .085(6) .099(6) .015(4) .022(4) .043(5) 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 C1 O1 . 1.446(11) no C2 O2 . 1.010(14) no C3 O3 . 1.420(13) no C4 C5 . 1.372(12) no C4 C9 . 1.388(12) no C5 O1 . 1.383(10) no C5 C6 . 1.391(13) no C6 O2 . 1.325(14) no C6 C7 . 1.399(14) no C7 O3 . 1.360(12) no C7 C8 . 1.383(13) no C8 C9 . 1.401(12) no C9 C10 . 1.540(13) no C10 O4 . 1.450(10) no C10 C15 . 1.542(13) no C11 O5 . 1.199(10) no C11 O4 . 1.363(11) no C11 C12 . 1.526(13) no C12 C15 . 1.530(13) no C12 C13 . 1.571(12) no C13 O6 . 1.431(10) no C13 C16 . 1.478(12) no C14 O6 . 1.430(10) no C14 C15 . 1.534(12) no C16 C17 . 1.392(12) no C16 C21 . 1.410(12) no C17 C18 . 1.401(12) no C18 C19 . 1.358(12) no C19 O8 . 1.360(10) no C19 C20 . 1.417(12) no C20 O7 . 1.371(10) no C20 C21 . 1.373(12) no C22 O7 . 1.446(10) no C23 O8 . 1.434(11) no