#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/8/8100974.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_8100974 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 loop_ _publ_author_name 'Shoja, M.' _publ_section_title ; Crystal structure of 2',4'-dimethoxy-3-hydroxyflavone ; _chemical_formula_sum 'C17 H14 O5' _chemical_formula_weight 298.30 _chemical_melting_point 475-477 K _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' _symmetry_space_group_name_Hall -p loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 7.377(3) _cell_length_b 9.619(3) _cell_length_c 11.901(3) _cell_angle_alpha 107.695(10) _cell_angle_beta 100.064(10) _cell_angle_gamma 108.766(10) _cell_volume 726.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.599 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .037 _refine_ls_wR_factor_obs .039 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_calc_attached_atom _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol O1 .5924(3) .77064(19) .23804(15) .0431(7) Uani ? ? 2 i C3 .7474(3) .9243(3) .1317(2) .0370(9) Uani ? ? 2 i C4 .8115(3) .8040(3) .0678(2) .0381(9) Uani ? ? 2 i O3 .7973(3) 1.0614(2) .11098(17) .0470(8) Uani ? ? 2 i C10 .7548(3) .6627(3) .0968(2) .0397(9) Uani ? ? 2 i C2 .6417(3) .9051(3) .2118(2) .0375(9) Uani ? ? 2 i C9 .6521(4) .6537(3) .1835(2) .0401(9) Uani ? ? 2 i O4 .9101(3) .8232(2) -.00481(17) .0512(8) Uani ? ? 2 i C1' .5630(3) 1.0173(3) .2779(2) .0379(9) Uani ? ? 2 i C5 .8053(4) .5350(3) .0418(3) .0518(12) Uani ? ? 2 i C4' .4038(4) 1.2211(3) .4030(2) .0460(10) Uani ? ? 2 i C2' .6401(3) 1.0970(3) .4072(2) .0391(9) Uani ? ? 2 i C8 .6077(4) .5247(3) .2197(3) .0510(11) Uani ? ? 2 i O2' .7937(3) 1.0662(2) .46177(16) .0503(8) Uani ? ? 2 i O4' .3358(3) 1.3216(2) .47428(18) .0635(9) Uani ? ? 2 i C3' .5602(4) 1.1972(3) .4689(3) .0455(10) Uani ? ? 2 i C5' .3282(4) 1.1465(3) .2752(3) .0477(11) Uani ? ? 2 i C6 .7612(5) .4077(3) .0767(3) .0617(14) Uani ? ? 2 i C7 .6659(5) .4053(3) .1675(3) .0596(13) Uani ? ? 2 i C6' .4093(4) 1.0448(3) .2145(2) .0446(10) Uani ? ? 2 i C22' .8895(5) 1.1511(4) .5923(3) .0604(13) Uani ? ? 2 i C44' .1777(6) 1.3524(5) .4125(4) .0729(18) Uani ? ? 2 i H6' .355(3) .987(3) .122(2) .044(7) Uiso ? ? 2 i H3' .608(4) 1.246(3) .550(3) .059(8) Uiso ? ? 2 i H8 .547(4) .529(3) .285(2) .063(8) Uiso ? ? 2 i H5' .220(4) 1.160(3) .225(2) .053(7) Uiso ? ? 2 i H5 .862(4) .538(3) -.027(2) .061(8) Uiso ? ? 2 i H7 .639(4) .320(3) .191(3) .074(9) Uiso ? ? 2 i H3 .875(4) 1.061(3) .072(3) .063(9) Uiso ? ? 2 i H6 .791(4) .314(3) .036(3) .077(9) Uiso ? ? 2 i H21' .943(4) 1.268(4) .615(3) .068(9) Uiso ? ? 2 i H22' .791(4) 1.133(3) .639(3) .070(9) Uiso ? ? 2 i H23' 1.001(5) 1.118(4) .621(3) .094(11) Uiso ? ? 2 i H41' .209(5) 1.394(4) .350(3) .085(10) Uiso ? ? 2 i H42' .050(5) 1.257(4) .367(3) .087(11) Uiso ? ? 2 i H43' .169(5) 1.430(4) .479(3) .109(12) Uiso ? ? 2 i 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 .0548(11) .0394(9) .0461(10) .0207(8) .0278(8) .0218(8) C3 .0415(13) .0370(13) .0398(13) .0178(11) .0158(11) .0200(11) C4 .0380(13) .0415(13) .0410(13) .0177(11) .0160(11) .0198(11) O3 .0609(12) .0451(10) .0578(12) .0292(9) .0355(10) .0315(9) C10 .0390(13) .0386(13) .0471(14) .0169(11) .0171(11) .0201(11) C2 .0411(13) .0371(13) .0373(13) .0162(11) .0137(11) .0168(10) C9 .0427(13) .0362(13) .0432(14) .0159(11) .0148(11) .0166(11) O4 .0617(12) .0513(11) .0618(12) .0288(9) .0396(10) .0313(9) C1' .0419(13) .0378(13) .0405(13) .0170(11) .0193(11) .0186(11) C5 .0552(17) .0479(16) .0689(19) .0281(13) .0328(15) .0283(14) C4' .0509(15) .0414(14) .0545(16) .0220(12) .0271(13) .0198(12) C2' .0389(13) .0385(13) .0413(14) .0136(11) .0149(11) .0175(11) C8 .0585(17) .0444(15) .0591(17) .0185(13) .0278(15) .0283(13) O2' .0474(10) .0598(12) .0433(10) .0268(9) .0084(8) .0165(9) O4' .0730(14) .0630(13) .0678(13) .0443(11) .0311(11) .0187(10) C3' .0514(16) .0432(14) .0389(14) .0183(12) .0155(12) .0114(12) C5' .0487(15) .0525(16) .0541(16) .0266(13) .0197(13) .0274(13) C6 .066(2) .0470(17) .090(2) .0313(15) .0381(18) .0330(16) C7 .066(2) .0441(16) .084(2) .0234(14) .0323(17) .0379(16) C6' .0516(15) .0493(15) .0392(14) .0229(12) .0172(12) .0203(12) C22' .058(2) .063(2) .0478(17) .0190(16) .0038(15) .0167(15) C44' .076(3) .069(2) .098(3) .047(2) .044(2) .035(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C2 1.373(3) . . ? O1 C9 1.362(3) . . ? C3 C4 1.443(4) . . ? C3 O3 1.361(3) . . ? C3 C2 1.350(4) . . ? C4 C10 1.453(4) . . ? C4 O4 1.241(3) . . ? O3 H3 .80(3) . . ? C10 C9 1.390(4) . . ? C10 C5 1.403(4) . . ? C2 C1' 1.473(4) . . ? C9 C8 1.395(4) . . ? C1' C2' 1.406(3) . . ? C1' C6' 1.392(4) . . ? C5 C6 1.370(5) . . ? C5 H5 .99(3) . . ? C4' O4' 1.366(4) . . ? C4' C3' 1.402(4) . . ? C4' C5' 1.385(4) . . ? C2' O2' 1.367(4) . . ? C2' C3' 1.379(4) . . ? C8 C7 1.367(5) . . ? C8 H8 .96(3) . . ? O2' C22' 1.433(3) . . ? O4' C44' 1.430(6) . . ? C3' H3' .88(3) . . ? C5' C6' 1.392(5) . . ? C5' H5' .98(3) . . ? C6 C7 1.390(5) . . ? C6 H6 1.00(3) . . ? C7 H7 .92(4) . . ? C6' H6' 1.00(2) . . ? C22' H21' .99(3) . . ? C22' H22' 1.00(3) . . ? C22' H23' 1.02(4) . . ? C44' H41' .98(4) . . ? C44' H42' .99(3) . . ? C44' H43' .93(4) . . ?