#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002071.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_2002071
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            'C18 H16 O5'
_chemical_formula_weight         312.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.074(4)
_cell_length_b                   14.196(5)
_cell_length_c                   8.365(2)
_cell_volume                     1513.5(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             656
_cod_data_source_file            hl1008.cif
_cod_data_source_block           hl1008_structure_2_of_2
_cod_original_cell_volume        1513.6(8)
_cod_database_code               2002071
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(2) .9454(2) .2286(2) -.0105(3) .0410(10)
C(3) .9347(2) .1349(2) -.0109(3) .0450(10)
C(4) .8503(2) .0876(2) .0424(3) .0450(10)
C(5) .6827(2) .1212(2) .1448(3) .0410(10)
C(6) .6147(2) .1859(2) .1864(3) .0450(10)
C(7) .6358(2) .2826(2) .1815(3) .0430(10)
C(8) .7237(2) .3137(2) .1335(3) .0430(10)
C(9) .7909(2) .2476(2) .0899(3) .0390(10)
C(10) .7750(2) .1505(2) .0952(3) .0400(10)
C(11) .7096(3) -.0232(2) .2867(4) .0680(10)
C(12) .4322(2) .1675(3) .1124(5) .088(2)
C(13) .5795(2) .4389(2) .2234(4) .0640(10)
C(20) 1.0275(2) .2828(2) -.0658(3) .0410(10)
C(21) 1.0190(2) .3790(2) -.0889(3) .0490(10)
C(22) 1.0939(2) .4286(2) -.1483(4) .0560(10)
C(23) 1.1782(2) .3822(2) -.1846(4) .0600(10)
C(24) 1.1885(2) .2871(2) -.1584(4) .0630(10)
C(25) 1.1144(2) .2359(2) -.1005(3) .0540(10)
O(1) .87520(10) .28620(10) .0404(2) .0450(10)
O(4) .8433(2) .00100(10) .0406(3) .0700(10)
O(5) .65620(10) .02760(10) .1456(2) .0520(10)
O(6) .5267(2) .15540(10) .2357(3) .0610(10)
O(7) .56390(10) .33980(10) .2279(2) .0570(10)
H(3A) .9856 .0972 -.0483 ?
H(8A) .7396 .3797 .1323 ?
H(11A) .6879 -.0879 .2794 ?
H(11B) .7839 -.0198 .2941 ?
H(11C) .6934 .0048 .3826 ?
H(12A) .3738 .1452 .1539 ?
H(12B) .4227 .2332 .0856 ?
H(12C) .4364 .1326 .0159 ?
H(13A) .5240 .4708 .2597 ?
H(13B) .6455 .4546 .2948 ?
H(13C) .5799 .4582 .1136 ?
H(21A) .9599 .4112 -.0641 ?
H(22A) 1.0862 .4953 -.1662 ?
H(23A) 1.2307 .4163 -.2249 ?
H(24A) 1.2473 .2546 -.1838 ?
H(25A) 1.1222 .1693 -.0823 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(3) C(2) C(20) 126.9(3)
C(20) C(2) O(1) 111.8(2)
C(3) C(4) C(10) 114.8(2)
C(10) C(4) O(4) 123.9(3)
C(6) C(5) O(5) 117.8(2)
C(5) C(6) C(7) 120.2(2)
C(7) C(6) O(6) 120.0(2)
C(6) C(7) O(7) 114.9(2)
C(7) C(8) C(9) 118.6(2)
C(8) C(9) O(1) 113.9(2)
C(4) C(10) C(5) 125.4(2)
C(5) C(10) C(9) 116.1(2)
C(2) C(20) C(25) 119.8(2)
C(20) C(21) C(22) 120.8(3)
C(22) C(23) C(24) 119.4(3)
C(20) C(25) C(24) 119.2(3)
C(5) O(5) C(11) 114.5(2)
C(7) O(7) C(13) 118.0(2)
C(3) C(2) O(1) 121.2(2)
C(2) C(3) C(4) 123.3(3)
C(3) C(4) O(4) 121.4(3)
C(6) C(5) C(10) 121.1(2)
C(10) C(5) O(5) 121.0(2)
C(5) C(6) O(6) 119.8(2)
C(6) C(7) C(8) 120.5(2)
C(8) C(7) O(7) 124.5(2)
C(8) C(9) C(10) 123.5(2)
C(10) C(9) O(1) 122.6(2)
C(4) C(10) C(9) 118.4(2)
C(2) C(20) C(21) 121.2(2)
C(21) C(20) C(25) 118.9(3)
C(21) C(22) C(23) 120.1(3)
C(23) C(24) C(25) 121.5(3)
C(2) O(1) C(9) 119.6(2)
C(6) O(6) C(12) 113.0(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(2) C(3) 1.337(4)
C(2) O(1) 1.367(3)
C(4) C(10) 1.469(4)
C(5) C(6) 1.375(4)
C(5) O(5) 1.374(3)
C(6) O(6) 1.376(3)
C(7) O(7) 1.363(3)
C(9) C(10) 1.395(3)
C(11) O(5) 1.426(3)
C(13) O(7) 1.424(3)
C(20) C(25) 1.402(4)
C(22) C(23) 1.375(4)
C(24) C(25) 1.382(4)
C(2) C(20) 1.476(4)
C(3) C(4) 1.444(4)
C(4) O(4) 1.233(3)
C(5) C(10) 1.422(4)
C(6) C(7) 1.403(4)
C(7) C(8) 1.372(4)
C(8) C(9) 1.389(4)
C(9) O(1) 1.374(3)
C(12) O(6) 1.433(4)
C(20) C(21) 1.380(4)
C(21) C(22) 1.385(4)
C(23) C(24) 1.371(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 442583
