#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012354.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_2012354 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1336 _journal_page_last 1337 _publ_section_title ; Two crystal polymorphs of a flavonoid from Melicope ellyrana ; loop_ _publ_author_name 'Smith, Graham' 'Bartley, John P.' 'Wang, Ertong' 'Bott, Raymond C.' _chemical_formula_moiety 'C23 H24 O8' _chemical_formula_sum 'C23 H24 O8' _chemical_formula_iupac 'C23 H24 O8' _chemical_formula_weight 428.44 _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 12.291(5) _cell_length_b 13.075(5) _cell_length_c 7.099(3) _cell_angle_alpha 93.85(5) _cell_angle_beta 104.33(4) _cell_angle_gamma 111.52(3) _cell_volume 1012.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.405 _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 .4223(2) .03091(19) .7148(4) .0405(7) Uani d . 1 . . O O3 .7498(2) .1101(2) .9082(4) .0460(7) Uani d . 1 . . O O4 .7320(2) .3132(2) .9353(4) .0531(8) Uani d . 1 . . O O5 .6002(2) .4297(2) .9128(5) .0577(8) Uani d . 1 . . O O7 .1660(2) .2245(2) .6717(4) .0467(7) Uani d . 1 . . O O8 .1964(2) .0345(2) .5843(4) .0483(7) Uani d . 1 . . O O42 .4692(3) -.4288(2) .6347(5) .0616(9) Uani d . 1 . . O O52 .6955(3) -.2726(2) .7537(5) .0559(8) Uani d . 1 . . O C2 .5336(3) .0236(3) .7676(5) .0371(9) Uani d . 1 . . C C3 .6379(3) .1166(3) .8400(5) .0346(9) Uani d . 1 . . C C4 .6353(4) .2267(3) .8677(5) .0382(9) Uani d . 1 . . C C4A .5172(3) .2307(3) .8167(5) .0361(9) Uani d . 1 . . C C5 .4999(4) .3315(3) .8430(6) .0410(10) Uani d . 1 . . C C6 .3852(4) .3316(3) .7983(6) .0424(10) Uani d . 1 . . C C7 .2830(3) .2322(3) .7211(5) .0384(9) Uani d . 1 . . C C8 .2965(3) .1307(3) .6872(5) .0369(9) Uani d . 1 . . C C8A .4119(3) .1318(3) .7402(5) .0350(9) Uani d . 1 . . C C12 .5197(3) -.0950(3) .7339(5) .0353(9) Uani d . 1 . . C C22 .4030(3) -.1796(3) .6737(6) .0424(10) Uani d . 1 . . C C31 .8331(4) .1554(4) .7951(7) .0624(13) Uani d . 1 . . C C32 .3868(4) -.2908(3) .6400(6) .0499(11) Uani d . 1 . . C C42 .4867(4) -.3177(3) .6693(6) .0424(10) Uani d . 1 . . C C52 .6040(4) -.2347(3) .7301(6) .0420(10) Uani d . 1 . . C C62 .6202(3) -.1242(3) .7626(5) .0396(9) Uani d . 1 . . C C71 .1444(4) .3265(3) .6974(6) .0497(11) Uani d . 1 . . C C72 .1579(4) .3862(3) .5292(7) .0504(11) Uani d . 1 . . C C73 .0691(4) .3937(3) .3880(6) .0501(11) Uani d . 1 . . C C81 .1175(4) -.0233(4) .6933(7) .0676(13) Uani d . 1 . . C C521 .8180(4) -.1927(4) .8194(6) .0570(12) Uani d . 1 . . C C731 -.0636(5) .3422(4) .3712(8) .0762(15) Uani d . 1 . . C C732 .0984(5) .4556(4) .2252(9) .0855(17) Uani d . 1 . . C H5 .6798 .4180 .9669 .074 Uiso d . 1 . . H H6 .3753 .3997 .8201 .051 Uiso d . 1 . . H H22 .3345 -.1597 .6543 .074 Uiso d . 1 . . H H32 .3066 -.3482 .5970 .060 Uiso d . 1 . . H H42 .5612 -.4226 .6715 .074 Uiso d . 1 . . H H62 .7001 -.0660 .8039 .074 Uiso d . 1 . . H H72 .2389 .4232 .5219 .060 Uiso d . 1 . . H H311 .8065 .1069 .6721 .075 Uiso d . 1 . . H H312 .8352 .2268 .7721 .075 Uiso d . 1 . . H H313 .9127 .1625 .8660 .075 Uiso d . 1 . . H H521 .8320 -.1507 .9438 .069 Uiso d . 1 . . H H522 .8319 -.1441 .7264 .069 Uiso d . 1 . . H H523 .8722 -.2300 .8322 .069 Uiso d . 1 . . H H711 .0638 .3076 .7069 .060 Uiso d . 1 . . H H712 .2018 .3740 .8155 .060 Uiso d . 1 . . H H731 -.0774 .3711 .4854 .092 Uiso d . 1 . . H H732 -.1089 .3589 .2574 .092 Uiso d . 1 . . H H733 -.0894 .2634 .3605 .092 Uiso d . 1 . . H H734 .1521 .5311 .2795 .102 Uiso d . 1 . . H H735 .1365 .4217 .1551 .102 Uiso d . 1 . . H H736 .0250 .4535 .1374 .102 Uiso d . 1 . . H H811 .0568 -.0910 .6129 .081 Uiso d . 1 . . H H812 .0791 .0220 .7334 .081 Uiso d . 1 . . H H813 .1637 -.0397 .8068 .081 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 .0455(16) .0295(14) .0486(17) .0178(12) .0134(13) .0045(11) O3 .0405(17) .0400(15) .0576(18) .0171(13) .0129(14) .0083(13) O4 .0471(18) .0360(16) .070(2) .0123(14) .0148(15) .0026(14) O5 .0502(18) .0312(15) .085(2) .0139(14) .0147(16) .0004(14) O7 .0493(18) .0366(15) .0578(18) .0232(13) .0123(14) .0078(13) O8 .0484(17) .0378(15) .0549(19) .0151(14) .0135(14) .0008(13) O42 .0596(19) .0307(15) .100(2) .0220(14) .0271(17) .0084(15) O52 .0527(19) .0421(16) .085(2) .0285(15) .0265(16) .0091(15) C2 .045(2) .037(2) .035(2) .022(2) .0130(18) .0085(17) C3 .037(2) .035(2) .032(2) .0155(19) .0095(17) .0051(17) C4 .050(2) .033(2) .033(2) .016(2) .0149(18) .0083(17) C4A .041(2) .031(2) .040(2) .0145(18) .0165(18) .0092(17) C5 .046(3) .032(2) .041(2) .0120(19) .0116(19) .0056(17) C6 .054(3) .029(2) .046(2) .021(2) .015(2) .0046(18) C7 .043(2) .038(2) .038(2) .0206(19) .0100(18) .0097(17) C8 .046(2) .027(2) .036(2) .0131(18) .0114(18) .0042(16) C8A .049(2) .029(2) .034(2) .0203(19) .0164(18) .0061(16) C12 .044(2) .033(2) .034(2) .0171(18) .0170(18) .0115(16) C22 .044(2) .038(2) .049(3) .021(2) .0109(19) .0088(18) C31 .051(3) .059(3) .084(4) .022(2) .032(3) .010(3) C32 .047(3) .036(2) .066(3) .015(2) .017(2) .009(2) C42 .053(3) .029(2) .051(3) .020(2) .017(2) .0087(18) C52 .048(2) .042(2) .047(2) .025(2) .020(2) .0127(19) C62 .040(2) .038(2) .043(2) .0159(18) .0160(18) .0092(18) C71 .056(3) .045(2) .064(3) .034(2) .023(2) .011(2) C72 .048(3) .042(2) .068(3) .021(2) .023(2) .012(2) C73 .056(3) .038(2) .058(3) .024(2) .012(2) .005(2) C81 .066(3) .049(3) .074(3) .009(2) .019(3) .011(2) C521 .058(3) .066(3) .060(3) .038(3) .020(2) .007(2) C731 .067(3) .079(4) .076(4) .036(3) .001(3) .007(3) C732 .114(5) .068(4) .085(4) .044(3) .032(3) .030(3) 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 C2 . 1.367(4) ? O1 C8A . 1.376(4) ? O3 C3 . 1.377(4) ? O3 C31 . 1.439(5) ? O4 C4 . 1.257(4) ? O5 C5 . 1.366(4) ? O5 H5 . 1.03 ? O7 C7 . 1.358(4) ? O7 C71 . 1.460(4) ? O8 C8 . 1.388(4) ? O8 C81 . 1.422(5) ? O42 C42 . 1.383(4) ? O42 H42 . 1.07 ? O52 C52 . 1.366(5) ? O52 C521 . 1.417(5) ? C2 C3 . 1.354(5) ? C2 C12 . 1.492(5) ? C3 C4 . 1.452(5) ? C4 C4A . 1.429(5) ? C4A C8A . 1.404(5) ? C4A C5 . 1.418(5) ? C5 C6 . 1.367(5) ? C6 C7 . 1.390(5) ? C6 H6 . .95 ? C7 C8 . 1.408(5) ? C8 C8A . 1.369(5) ? C12 C22 . 1.390(5) ? C12 C62 . 1.396(5) ? C22 C32 . 1.389(5) ? C22 H22 . .95 ? C31 H311 . .95 ? C31 H312 . .95 ? C31 H313 . .95 ? C32 C42 . 1.369(5) ? C32 H32 . .95 ? C42 C52 . 1.388(5) ? C52 C62 . 1.378(5) ? C62 H62 . .95 ? C71 C72 . 1.480(6) ? C71 H711 . .95 ? C71 H712 . .95 ? C72 C73 . 1.325(5) ? C72 H72 . .95 ? C73 C731 . 1.489(7) ? C73 C732 . 1.496(6) ? C81 H811 . .95 ? C81 H812 . .95 ? C81 H813 . .95 ? C521 H521 . .95 ? C521 H522 . .95 ? C521 H523 . .95 ? C731 H731 . .95 ? C731 H732 . .95 ? C731 H733 . .95 ? C732 H734 . .95 ? C732 H735 . .95 ? C732 H736 . .95 ?