#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002070.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002070 loop_ _publ_author_name 'Koh, L. L.' 'Ng, A. S.' _publ_section_title ; Structures of two flavonoids from Physalis minima, 5-methoxy-6,7-methylenedioxyflavone (I) and 5,6,7-trimethoxyflavone (II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 105 _journal_page_last 107 _journal_paper_doi 10.1107/S0108270192005584 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C17 H12 O5' _chemical_formula_weight 296.3 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 106.46(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.269(2) _cell_length_b 19.781(6) _cell_length_c 6.768(2) _cell_volume 676.5(4) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.108 _exptl_crystal_density_diffrn 1.454 _exptl_crystal_F_000 308 _cod_data_source_file hl1008.cif _cod_data_source_block hl1008_structure_1_of_2 _cod_original_cell_volume 676.5(3) _cod_database_code 2002070 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .2443(3) .6910 .6369(3) .0440(10) O(4) .2864(3) .52110(10) .9839(3) .0480(10) O(5) .5690(4) .46290(10) .7580(3) .0510(10) O(6) .8345(4) .49190(10) .4257(3) .0540(10) O(7) .7953(4) .59570(10) .2619(3) .0510(10) C(2) .1210(5) .6873(2) .7883(4) .0390(10) C(3) .1376(5) .6313(2) .9023(4) .0430(10) C(4) .2805(4) .57150(10) .8750(3) .0360(10) C(5) .5605(5) .52230(10) .6573(3) .0360(10) C(6) .6783(5) .53460(10) .5034(4) .0380(10) C(7) .6552(4) .59650(10) .4026(3) .0390(10) C(8) .5108(5) .64900(10) .4446(3) .0420(10) C(9) .3904(5) .63720(10) .6002(3) .0360(10) C(10) .4118(5) .5764(2) .7099(3) .0350(10) C(11) .7742(5) .4154(2) .7614(4) .0520(10) C(12) .8892(5) .5270(2) .2585(4) .0510(10) C(20) -.0293(5) .7488(2) .8024(4) .0440(10) C(21) -.0543(6) .8010(2) .6623(5) .0580(10) C(22) -.2036(7) .8579(2) .6743(6) .0720(10) C(23) -.3285(7) .8631(2) .8274(7) .0740(10) C(24) -.3058(7) .8120(2) .9664(6) .0750(10) C(25) -.1589(6) .7548(2) .9558(5) .0610(10) H(3A) .0522 .6315 1.0102 ? H(8A) .4920 .6912 .3718 ? H(11A) .7535 .3762 .8391 ? H(11B) .7648 .4023 .6230 ? H(11C) .9429 .4360 .8244 ? H(12A) .7990 .5057 .1304 ? H(12B) 1.0757 .5267 .2724 ? H(21A) .0326 .7973 .5557 ? H(22A) -.2179 .8935 .5754 ? H(23A) -.4293 .9027 .8376 ? H(24A) -.3939 .8155 1.0722 ? H(25A) -.1457 .7189 1.0538 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) O(1) C(9) 120.4(2) C(6) O(6) C(12) 106.3(2) O(1) C(2) C(3) 120.7(2) C(3) C(2) C(20) 126.6(3) O(4) C(4) C(3) 120.8(2) C(3) C(4) C(10) 114.7(2) O(5) C(5) C(10) 117.8(2) O(6) C(6) C(5) 128.7(3) C(5) C(6) C(7) 122.0(3) O(7) C(7) C(8) 127.0(3) C(7) C(8) C(9) 115.5(2) O(1) C(9) C(10) 122.2(2) C(4) C(10) C(5) 123.3(2) C(5) C(10) C(9) 118.5(2) C(2) C(20) C(21) 121.5(3) C(21) C(20) C(25) 118.4(3) C(21) C(22) C(23) 120.2(3) C(23) C(24) C(25) 120.8(4) C(5) O(5) C(11) 119.8(2) C(7) O(7) C(12) 106.2(2) O(1) C(2) C(20) 112.7(2) C(2) C(3) C(4) 123.8(3) O(4) C(4) C(10) 124.5(3) O(5) C(5) C(6) 125.2(3) C(6) C(5) C(10) 117.0(2) O(6) C(6) C(7) 109.3(2) O(7) C(7) C(6) 110.0(2) C(6) C(7) C(8) 123.0(2) O(1) C(9) C(8) 113.9(2) C(8) C(9) C(10) 123.9(3) C(4) C(10) C(9) 118.2(2) O(6) C(12) O(7) 107.3(2) C(2) C(20) C(25) 120.1(3) C(20) C(21) C(22) 120.7(3) C(22) C(23) C(24) 119.7(4) C(20) C(25) C(24) 120.2(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(2) 1.362(3) O(4) C(4) 1.234(3) O(5) C(11) 1.427(4) O(6) C(12) 1.425(4) O(7) C(12) 1.448(4) C(2) C(20) 1.470(4) C(4) C(10) 1.475(4) C(5) C(10) 1.428(4) C(7) C(8) 1.364(4) C(9) C(10) 1.403(4) C(20) C(25) 1.400(5) C(22) C(23) 1.380(7) C(24) C(25) 1.385(5) O(1) C(9) 1.375(3) O(5) C(5) 1.353(4) O(6) C(6) 1.382(4) O(7) C(7) 1.360(3) C(2) C(3) 1.338(4) C(3) C(4) 1.442(4) C(5) C(6) 1.377(4) C(6) C(7) 1.391(4) C(8) C(9) 1.394(4) C(20) C(21) 1.382(4) C(21) C(22) 1.389(5) C(23) C(24) 1.363(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 189609