#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101484.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_8101484 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 loop_ _publ_author_name 'Shoja, M.' 'Sullivan, P.' _publ_section_title ; Crystal structure of 3-hydroxy-2'-methoxyflavone. ; _chemical_formula_sum C16 H12 O4 _chemical_formula_weight 268.27 _chemical_melting_point 484-485 K _cell_length_a 7.463(2) _cell_length_b 10.120(3) _cell_length_c 10.1860(10) _cell_angle_alpha 62.15(2) _cell_angle_beta 71.39(2) _cell_angle_gamma 73.91(2) _cell_volume 637.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _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 _exptl_crystal_density_diffrn 1.398 _diffrn_ambient_temperature 293 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_occupancy C4 .2209(4) 1.0430(3) .1010(3) .034(3) Uani ? ? 1 C9 .4323(4) 1.0367(3) .2471(3) .035(3) Uani ? ? 1 C10 .3709(4) 1.1011(3) .1123(3) .032(3) Uani ? ? 1 C3 .1509(4) .9146(3) .2372(3) .033(3) Uani ? ? 1 O1 .3570(3) .9169(2) .37199(19) .038(2) Uani ? ? 1 C8 .5732(5) 1.0901(4) .2637(3) .048(4) Uani ? ? 1 C2 .2196(4) .8569(3) .3629(3) .032(3) Uani ? ? 1 C5 .4578(4) 1.2230(3) -.0118(3) .040(3) Uani ? ? 1 C1' .1565(4) .7273(3) .5079(3) .032(3) Uani ? ? 1 O4 .1543(3) 1.0979(2) -.0134(2) .048(2) Uani ? ? 1 C6 .5975(5) 1.2751(4) .0033(3) .050(4) Uani ? ? 1 C7 .6546(5) 1.2094(4) .1406(4) .055(4) Uani ? ? 1 O3 .0114(3) .8528(2) .2381(2) .049(2) Uani ? ? 1 C6' .0522(4) .7517(3) .6358(3) .043(3) Uani ? ? 1 C2' .2059(4) .5798(3) .5171(3) .035(3) Uani ? ? 1 C11 .3699(6) .4153(4) .3939(5) .057(5) Uani ? ? 1 C5' -.0055(5) .6309(4) .7738(3) .050(4) Uani ? ? 1 O2' .3142(3) .5644(2) .3886(2) .048(2) Uani ? ? 1 C3' .1471(4) .4600(3) .6553(3) .043(3) Uani ? ? 1 C4' .0443(4) .4868(3) .7808(3) .047(3) Uani ? ? 1 H6' .006(4) .858(3) .630(3) .049(8) Uiso ? ? 1 H5 .424(4) 1.261(3) -.104(3) .051(8) Uiso ? ? 1 H4' .014(4) .397(4) .879(4) .059(9) Uiso ? ? 1 H8 .625(4) 1.035(3) .354(4) .056(9) Uiso ? ? 1 H6 .657(4) 1.355(4) -.084(4) .061(9) Uiso ? ? 1 H113 .446(5) .346(4) .476(4) .061(9) Uiso ? ? 1 H7 .757(5) 1.242(4) .153(4) .065(9) Uiso ? ? 1 H3' .178(4) .371(4) .658(4) .054(10) Uiso ? ? 1 H5' -.084(5) .655(4) .863(4) .068(10) Uiso ? ? 1 H33 -.018(5) .886(4) .172(4) .063(12) Uiso ? ? 1 H111 .466(5) .416(4) .302(4) .098(12) Uiso ? ? 1 H112 .268(5) .377(4) .404(4) .083(12) Uiso ? ? 1 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 C4 .0386(15) .0286(13) .0315(14) -.0084(11) -.0113(12) -.0069(11) C9 .0372(15) .0341(14) .0307(14) -.0127(12) -.0066(11) -.0086(11) C10 .0345(14) .0298(13) .0305(13) -.0084(11) -.0070(11) -.0100(11) C3 .0390(15) .0279(13) .0325(14) -.0103(11) -.0127(12) -.0061(11) O1 .0455(11) .0377(10) .0291(10) -.0172(9) -.0138(8) -.0036(8) C8 .0526(19) .057(2) .0382(17) -.0243(15) -.0149(14) -.0112(15) C2 .0352(14) .0265(13) .0313(14) -.0075(11) -.0093(11) -.0079(11) C5 .0449(16) .0387(16) .0324(15) -.0149(13) -.0084(13) -.0064(13) C1' .0356(14) .0291(13) .0293(13) -.0087(11) -.0124(11) -.0047(11) O4 .0621(13) .0445(12) .0360(11) -.0241(10) -.0264(10) .0035(9) C6 .0520(19) .0510(19) .0403(17) -.0289(15) -.0046(14) -.0068(15) C7 .054(2) .068(2) .0495(19) -.0353(17) -.0088(15) -.0175(17) O3 .0612(14) .0472(12) .0386(12) -.0317(10) -.0254(11) .0047(10) C6' .0534(18) .0374(16) .0342(15) -.0073(13) -.0109(13) -.0107(13) C2' .0376(15) .0318(14) .0347(14) -.0084(11) -.0127(12) -.0080(12) C11 .066(2) .0413(19) .069(3) .0058(17) -.025(2) -.0277(18) C5' .054(2) .056(2) .0312(16) -.0135(15) -.0042(14) -.0104(14) O2' .0637(14) .0330(11) .0408(11) -.0044(9) -.0067(10) -.0143(9) C3' .0502(18) .0288(15) .0447(17) -.0132(13) -.0168(14) -.0030(13) C4' .0484(18) .0444(17) .0353(16) -.0196(14) -.0102(14) .0022(14) _refine_ls_R_factor_obs .042 _refine_ls_wR_factor_obs .047 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 C4 C10 1.457(5) . . ? C4 C3 1.455(3) . . ? C4 O4 1.235(4) . . ? C9 C10 1.385(4) . . ? C9 O1 1.373(3) . . ? C9 C8 1.393(6) . . ? C10 C5 1.415(3) . . ? C3 C2 1.341(4) . . ? C3 O3 1.350(4) . . ? O1 C2 1.374(4) . . ? C8 C7 1.380(4) . . ? C8 H8 .96(3) . . ? C2 C1' 1.487(3) . . ? C5 C6 1.368(6) . . ? C5 H5 .93(4) . . ? C1' C6' 1.383(4) . . ? C1' C2' 1.399(4) . . ? C6 C7 1.391(5) . . ? C6 H6 .95(3) . . ? C7 H7 .97(4) . . ? O3 H33 .68(4) . . ? C6' C5' 1.398(4) . . ? C6' H6' 1.01(3) . . ? C2' O2' 1.355(4) . . ? C2' C3' 1.397(3) . . ? C11 O2' 1.429(5) . . ? C11 H113 1.02(3) . . ? C11 H111 .98(4) . . ? C11 H112 .91(5) . . ? C5' C4' 1.375(5) . . ? C5' H5' 1.01(4) . . ? C3' C4' 1.371(5) . . ? C3' H3' .85(4) . . ? C4' H4' 1.00(3) . . ?