#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011360.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_2011360 _journal_year 2000 _journal_volume 56 _journal_page_first e414 _journal_page_last e414 _publ_section_title ; A second triclinic modification of 2',6'-dimethoxyflavone ; loop_ _publ_author_name 'Wallet, J.-C.' 'Molins, Elies' 'Miravitlles, Carlos' _chemical_formula_moiety 'C17 H14 O4' _chemical_formula_sum 'C17 H14 O4' _chemical_formula_structural 'C17 H14 O4' _chemical_formula_weight 282.28 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.721(2) _cell_length_b 8.905(5) _cell_length_c 11.231(4) _cell_angle_alpha 97.57(4) _cell_angle_beta 105.69(3) _cell_angle_gamma 103.60(3) _cell_volume 706.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.327 _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 .3903(2) .13655(16) .38961(14) .0527(4) Uani d . 1 . . O C10 .5925(3) .3901(2) .3910(2) .0483(5) Uani d . 1 . . C C3 .3429(3) .2339(2) .2008(2) .0528(6) Uani d . 1 . . C H3 .2742 .2179 .1159 .063 Uiso calc R 1 . . H C2 .2990(3) .1228(2) .2653(2) .0470(5) Uani d . 1 . . C C1' .1486(3) -.0278(2) .2112(2) .0480(5) Uani d . 1 . . C C9 .5369(3) .2702(2) .4518(2) .0480(5) Uani d . 1 . . C C4 .4931(3) .3779(3) .2579(2) .0546(6) Uani d . 1 . . C C5 .7430(3) .5194(3) .4620(2) .0615(6) Uani d . 1 . . C H5 .7836 .6016 .4237 .074 Uiso calc R 1 . . H C2' .1630(3) -.1396(3) .1183(2) .0560(6) Uani d . 1 . . C O11 .5341(3) .48088(18) .19920(15) .0837(6) Uani d . 1 . . O C8 .6257(3) .2768(3) .5772(2) .0634(6) Uani d . 1 . . C H8 .5863 .195 .616 .076 Uiso calc R 1 . . H O12 .3234(2) -.10196(18) .08639(16) .0777(5) Uani d . 1 . . O C6' -.0116(3) -.0578(3) .2495(2) .0552(6) Uani d . 1 . . C O14 -.0153(2) .06115(19) .33827(17) .0752(5) Uani d . 1 . . O C6 .8323(3) .5280(3) .5867(3) .0689(7) Uani d . 1 . . C H6 .9322 .6155 .6328 .083 Uiso calc R 1 . . H C3' .0199(3) -.2799(3) .0652(2) .0637(7) Uani d . 1 . . C H3' .0288 -.3546 .0027 .076 Uiso calc R 1 . . H C5' -.1522(3) -.1989(3) .1976(2) .0665(7) Uani d . 1 . . C H5' -.2575 -.2203 .2246 .08 Uiso calc R 1 . . H C7 .7731(4) .4057(3) .6437(2) .0733(7) Uani d . 1 . . C H7 .8343 .4113 .7285 .088 Uiso calc R 1 . . H C4' -.1340(4) -.3065(3) .1062(2) .0689(7) Uani d . 1 . . C H4' -.2292 -.4005 .0708 .083 Uiso calc R 1 . . H C15 -.1799(4) .0424(4) .3772(3) .0997(10) Uani d . 1 . . C H15A -.2877 .0259 .3047 .15 Uiso calc R 1 . . H H15B -.1668 .1358 .4364 .15 Uiso calc R 1 . . H H15C -.1955 -.047 .4167 .15 Uiso calc R 1 . . H C13 .3466(4) -.2108(4) -.0092(3) .1141(12) Uani d . 1 . . C H13A .3431 -.3096 .0168 .171 Uiso calc R 1 . . H H13B .4651 -.1689 -.022 .171 Uiso calc R 1 . . H H13C .2471 -.2271 -.0867 .171 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 .0564(9) .0485(9) .0589(10) .0138(8) .0249(8) .0179(7) C10 .0436(12) .0441(12) .0636(15) .0142(10) .0262(12) .0094(11) C3 .0554(14) .0551(14) .0497(13) .0101(12) .0232(11) .0127(11) C2 .0503(13) .0477(13) .0513(14) .0173(11) .0261(11) .0112(10) C1' .0471(13) .0412(12) .0588(14) .0089(10) .0227(11) .0148(10) C9 .0453(13) .0450(13) .0593(15) .0182(11) .0217(11) .0085(11) C4 .0616(15) .0502(14) .0601(16) .0106(12) .0361(13) .0124(12) C5 .0524(14) .0558(15) .0819(19) .0149(13) .0324(14) .0103(13) C2' .0539(14) .0515(14) .0640(15) .0098(12) .0258(12) .0105(12) O11 .1061(14) .0632(11) .0765(12) -.0065(10) .0414(11) .0246(9) C8 .0663(17) .0645(16) .0641(17) .0282(14) .0162(14) .0200(13) O12 .0748(12) .0631(10) .0962(13) .0059(9) .0518(10) -.0084(9) C6' .0506(14) .0558(14) .0652(16) .0144(12) .0237(12) .0224(12) O14 .0718(11) .0721(11) .1010(13) .0209(9) .0585(10) .0158(10) C6 .0546(16) .0590(16) .083(2) .0156(13) .0125(15) -.0008(14) C3' .0668(16) .0524(15) .0643(16) .0087(13) .0175(14) .0079(12) C5' .0522(15) .0658(16) .0837(18) .0063(13) .0274(14) .0287(14) C7 .0685(18) .0791(19) .0670(17) .0312(16) .0062(14) .0104(15) C4' .0601(16) .0526(15) .0838(19) .0018(12) .0155(14) .0200(14) C15 .084(2) .120(2) .128(3) .0381(18) .076(2) .031(2) C13 .116(3) .095(2) .128(3) .0052(19) .079(2) -.0305(19) 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 . 1.357(2) ? O1 C9 . 1.380(3) ? C10 C9 . 1.388(3) ? C10 C5 . 1.393(3) ? C10 C4 . 1.460(3) ? C3 C2 . 1.335(3) ? C3 C4 . 1.443(3) ? C3 H3 . .93 ? C2 C1' . 1.479(3) ? C1' C2' . 1.390(3) ? C1' C6' . 1.397(3) ? C9 C8 . 1.376(3) ? C4 O11 . 1.229(2) ? C5 C6 . 1.366(3) ? C5 H5 . .93 ? C2' O12 . 1.361(2) ? C2' C3' . 1.391(3) ? C8 C7 . 1.368(3) ? C8 H8 . .93 ? O12 C13 . 1.426(3) ? C6' O14 . 1.367(3) ? C6' C5' . 1.386(3) ? O14 C15 . 1.433(3) ? C6 C7 . 1.384(3) ? C6 H6 . .93 ? C3' C4' . 1.369(3) ? C3' H3' . .93 ? C5' C4' . 1.369(3) ? C5' H5' . .93 ? C7 H7 . .93 ? C4' H4' . .93 ? C15 H15A . .96 ? C15 H15B . .96 ? C15 H15C . .96 ? C13 H13A . .96 ? C13 H13B . .96 ? C13 H13C . .96 ?