#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101556.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_8101556
loop_
_publ_author_name
'Habsaoui, Amar'
'Gaydou, Emile M.'
'Wallet, Jean-Claude'
_publ_section_title
;
Crystal structure of 6-hydroxy-2',3',4'-trimethoxyflavone, C₁₈H₁₆O₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              465
_journal_page_last               466
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C18 H16 O6'
_chemical_formula_weight         328.32
_chemical_melting_point          478
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.87(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.684(2)
_cell_length_b                   13.251(2)
_cell_length_c                   7.982(1)
_cell_measurement_temperature    293
_cell_volume                     1551.1(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.406
_refine_ls_R_factor_obs          .057
_refine_ls_wR_factor_obs         .082
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x + 1/2, -y + 1/2, z + 1/2'
'-x, -y, -z'
'-x - 1/2, y - 1/2, -z - 1/2'
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_type_symbol
_atom_site_occupancy
C2 1.0074(1) .1254(1) .2882(2) 3.20(4) Uani C 1
C3 1.0615(1) .1891(1) .3819(3) 3.71(5) Uani C 1
C4 1.0362(1) .2912(1) .4149(3) 3.52(4) Uani C 1
O4 1.0852(1) .3500(1) .5001(2) 4.82(4) Uani O 1
C5 .9131(1) .4195(1) .3596(3) 3.56(5) Uani C 1
C6 .8314(1) .4470(1) .2813(2) 3.40(4) Uani C 1
O6 .7942(1) .5407(1) .2978(2) 4.26(4) Uani O 1
C7 .7826(1) .3775(2) .1786(3) 3.77(5) Uani C 1
C8 .8154(1) .2811(2) .1576(3) 3.71(5) Uani C 1
C9 .8979(1) .2541(1) .2390(2) 3.13(4) Uani C 1
C10 .9481(1) .3222(1) .3379(2) 3.17(4) Uani C 1
C1' 1.0233(1) .0180(1) .2544(2) 3.20(4) Uani C 1
C2' 1.1103(1) -.0267(1) .2722(2) 3.24(4) Uani C 1
O2' 1.1848(1) .0302(1) .3217(2) 4.05(4) Uani O 1
C2'1 1.2508(2) 0.0458(2) .1990(4) 6.02(8) Uani C 1
C3' 1.1219(1) -.1295(1) .2438(3) 3.41(4) Uani C 1
O3' 1.2065(1) -.1728(1) .2550(2) 4.27(4) Uani O 1
C3'1 1.2452(2) -.1847(2) .4190(4) 6.26(8) Uani C 1
C4' 1.0467(1) -.1898(1) .1955(3) 3.51(5) Uani C 1
O4' 1.0658(1) -.2891(1) .1749(2) 4.55(4) Uani O 1
C4'1 .9949(2) -.3528(2) .1100(4) 4.95(6) Uani C 1
C5' .9611(1) -.1461(1) .1742(3) 3.77(5) Uani C 1
C6' .9500(1) -.0438(2) .2034(3) 3.62(5) Uani C 1
O1 .9268(1) .1566(1) .2150(2) 3.49(3) Uani O 1
H3 1.1268 .1611 .4332 7.71 Biso H 1
H5 .9502 .4731 .4393 7.56 Biso H 1
H7 .7201 .3997 .1147 7.77 Biso H 1
H8 .7771 .2277 .0800 7.71 Biso H 1
H2'1A 1.2196 .0832 .0919 10.02 Biso H 1
H2'1B 1.3062 .0912 .2535 10.02 Biso H 1
H2'1C 1.2775 -.0270 .1627 10.02 Biso H 1
H3'1A 1.2011 -.2314 .4897 10.26 Biso H 1
H3'1B 1.3113 -.2187 .4122 10.26 Biso H 1
H3'1C 1.2517 -.1107 .4768 10.26 Biso H 1
H4'1A .9726 -.3265 -.0143 8.95 Biso H 1
H4'1B 1.0209 -.4292 .1002 8.95 Biso H 1
H4'1C .9390 -.3514 .1913 8.95 Biso H 1
H5' .9025 -.1918 .1344 7.77 Biso H 1
H6' .8825 -.0104 .1863 7.62 Biso H 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 1.358(2) yes
O1 C9 1.376(2) yes
C2 C3 1.358(3) yes
C2 C1' 1.470(3) yes
C3 C4 1.430(3) yes
C4 O4 1.240(2) yes
C4 C10 1.464(3) yes
C5 C6 1.373(3) yes
C5 C10 1.401(3) yes
C6 C7 1.405(3) yes
C7 C8 1.378(3) yes
C8 C9 1.392(3) yes
C9 C10 1.387(3) yes
C1' C2' 1.409(2) yes
C1' C6' 1.398(3) yes
C2' O2' 1.370(2) yes
C2' C3' 1.392(3) yes
O2' C2'1 1.427(4) yes
C3' O3' 1.368(2) yes
C4' C5' 1.387(3) yes
C5' C6' 1.386(3) yes
C6 O6 1.366(2) yes
O4' C4'1 1.418(3) yes
C3' C4' 1.401(3) yes
O3' C3'1 1.410(4) yes
C4' O4' 1.357(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 331064
