#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2001992.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_2001992
loop_
_publ_author_name
'Wallet, J.-C.'
'Wojtczak, A.'
'Cody, V.'
'Galitsky, N.'
'Gaydou, E. M.'
_publ_section_title
;
 5,7-Dihydroxy-2-(2,3,4-trimethoxyphenyl)-4<i>H</i>-1-benzopyran-4-one
 (5,7-dihydroxy-2',3',4'-trimethoxyflavone)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              357
_journal_page_last               359
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H16 O7'
_chemical_formula_weight         344.32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.7680(10)
_cell_length_b                   26.621(3)
_cell_length_c                   7.4670(10)
_cell_volume                     1544.1(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.926
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             720
_[local]_cod_data_source_file    cr1011.cif
_[local]_cod_data_source_block   cr1011_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  Pna21
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C8 .3549(4) .23410(10) .3451
O1 .2983(3) .16330(10) .1674(6)
C7 .3494(4) .28600(10) .3677(7)
C6 .2817(5) .31750(10) .2375(8)
C10 .2184(4) .24460(10) .0526(7)
C9 .2893(4) .21490(10) .1865(7)
C4' .3405(4) -.01630(10) .0068(7)
O7 .3636(3) -.06690(10) -.0112(6)
C5 .2151(4) .29730(10) .0821(7)
C3 .1714(4) .16890(10) -.1209(7)
O2 .4098(4) .30780(10) .5168(6)
O4 .0852(3) .24790(10) -.2305(6)
O3 .1469(4) .32740(10) -.0424(7)
C5' .4520(4) .01620(10) .0969(7)
C2' .1612(4) .05400(10) -.0762(7)
C4 .1531(4) .22250(10) -.1078(7)
O6 .0908(3) -.02780(10) -.1801(6)
C6' .4172(4) .06740(10) .0989(7)
C3' .1930(4) .00280(10) -.0790(7)
C2 .2421(4) .14170(10) .0135(7)
C1' .2705(4) .08700(10) .0137(7)
O5 .0212(3) .07270(10) -.1659(7)
C13 .5071(5) -.08960(10) .0803(8)
C15 -.1459(5) .0626(2) -.0971(9)
C14 -.0155(5) -.0627(2) -.0837(8)
H8 .416 .212 .443
H6 .279 .358 .259
H3 .128 .150 -.240
H5' .565 .001 .165
H6' .504 .092 .171
H13A .497 -.082 .222
H13B .509 -.129 .054
H13C .625 -.072 .029
H15A -.156 .078 .037
H15B -.241 .080 -.182
H15C -.167 .022 -.091
H14A -.099 -.042 .006
H14B -.088 -.085 -.174
H14C .067 -.087 -.001
H7 .466 .283 .603
H5 .111 .304 -.148
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C8 C7 1.393(5)
C8 C9 1.386(5)
O1 C9 1.385(4)
O1 C2 1.357(6)
C7 C6 1.388(6)
C7 O2 1.340(6)
C6 C5 1.380(7)
C10 C9 1.389(6)
C10 C5 1.418(4)
C10 C4 1.427(7)
C4' O7 1.363(4)
C4' C5' 1.397(5)
C4' C3' 1.407(5)
O7 C13 1.441(5)
C5 O3 1.338(6)
C3 C4 1.437(5)
C3 C2 1.355(6)
O4 C4 1.255(6)
C5' C6' 1.391(4)
C2' C3' 1.387(5)
C2' C1' 1.394(5)
C2' O5 1.371(5)
O6 C3' 1.365(5)
O6 C14 1.437(6)
C6' C1' 1.405(5)
C2 C1' 1.472(4)
O5 C15 1.422(6)