#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/09/8100974.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_8100974
loop_
_publ_author_name
'Shoja, M.'
_publ_section_title
;
Crystal structure of 2',4'-dimethoxy-3-hydroxyflavone, C₁₇H₁₄O₅
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              303
_journal_page_last               304
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C17 H14 O5'
_chemical_formula_weight         298.30
_chemical_melting_point          476.0(10)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.695(10)
_cell_angle_beta                 100.064(10)
_cell_angle_gamma                108.766(10)
_cell_formula_units_Z            2
_cell_length_a                   7.377(3)
_cell_length_b                   9.619(3)
_cell_length_c                   11.901(3)
_cell_measurement_temperature    293
_cell_volume                     726.2(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.599
_refine_ls_R_factor_obs          .037
_refine_ls_wR_factor_obs         .039
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '475-477 K' was changed to
'476.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8100974
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
O1 .5924(3) .77064(19) .23804(15) .0431(7) Uani ? ? 2 i
C3 .7474(3) .9243(3) .1317(2) .0370(9) Uani ? ? 2 i
C4 .8115(3) .8040(3) .0678(2) .0381(9) Uani ? ? 2 i
O3 .7973(3) 1.0614(2) .11098(17) .0470(8) Uani ? ? 2 i
C10 .7548(3) .6627(3) .0968(2) .0397(9) Uani ? ? 2 i
C2 .6417(3) .9051(3) .2118(2) .0375(9) Uani ? ? 2 i
C9 .6521(4) .6537(3) .1835(2) .0401(9) Uani ? ? 2 i
O4 .9101(3) .8232(2) -.00481(17) .0512(8) Uani ? ? 2 i
C1' .5630(3) 1.0173(3) .2779(2) .0379(9) Uani ? ? 2 i
C5 .8053(4) .5350(3) .0418(3) .0518(12) Uani ? ? 2 i
C4' .4038(4) 1.2211(3) .4030(2) .0460(10) Uani ? ? 2 i
C2' .6401(3) 1.0970(3) .4072(2) .0391(9) Uani ? ? 2 i
C8 .6077(4) .5247(3) .2197(3) .0510(11) Uani ? ? 2 i
O2' .7937(3) 1.0662(2) .46177(16) .0503(8) Uani ? ? 2 i
O4' .3358(3) 1.3216(2) .47428(18) .0635(9) Uani ? ? 2 i
C3' .5602(4) 1.1972(3) .4689(3) .0455(10) Uani ? ? 2 i
C5' .3282(4) 1.1465(3) .2752(3) .0477(11) Uani ? ? 2 i
C6 .7612(5) .4077(3) .0767(3) .0617(14) Uani ? ? 2 i
C7 .6659(5) .4053(3) .1675(3) .0596(13) Uani ? ? 2 i
C6' .4093(4) 1.0448(3) .2145(2) .0446(10) Uani ? ? 2 i
C22' .8895(5) 1.1511(4) .5923(3) .0604(13) Uani ? ? 2 i
C44' .1777(6) 1.3524(5) .4125(4) .0729(18) Uani ? ? 2 i
H6' .355(3) .987(3) .122(2) .044(7) Uiso ? ? 2 i
H3' .608(4) 1.246(3) .550(3) .059(8) Uiso ? ? 2 i
H8 .547(4) .529(3) .285(2) .063(8) Uiso ? ? 2 i
H5' .220(4) 1.160(3) .225(2) .053(7) Uiso ? ? 2 i
H5 .862(4) .538(3) -.027(2) .061(8) Uiso ? ? 2 i
H7 .639(4) .320(3) .191(3) .074(9) Uiso ? ? 2 i
H3 .875(4) 1.061(3) .072(3) .063(9) Uiso ? ? 2 i
H6 .791(4) .314(3) .036(3) .077(9) Uiso ? ? 2 i
H21' .943(4) 1.268(4) .615(3) .068(9) Uiso ? ? 2 i
H22' .791(4) 1.133(3) .639(3) .070(9) Uiso ? ? 2 i
H23' 1.001(5) 1.118(4) .621(3) .094(11) Uiso ? ? 2 i
H41' .209(5) 1.394(4) .350(3) .085(10) Uiso ? ? 2 i
H42' .050(5) 1.257(4) .367(3) .087(11) Uiso ? ? 2 i
H43' .169(5) 1.430(4) .479(3) .109(12) Uiso ? ? 2 i
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
O1 C2 1.373(3) . . ?
O1 C9 1.362(3) . . ?
C3 C4 1.443(4) . . ?
C3 O3 1.361(3) . . ?
C3 C2 1.350(4) . . ?
C4 C10 1.453(4) . . ?
C4 O4 1.241(3) . . ?
O3 H3 .80(3) . . ?
C10 C9 1.390(4) . . ?
C10 C5 1.403(4) . . ?
C2 C1' 1.473(4) . . ?
C9 C8 1.395(4) . . ?
C1' C2' 1.406(3) . . ?
C1' C6' 1.392(4) . . ?
C5 C6 1.370(5) . . ?
C5 H5 .99(3) . . ?
C4' O4' 1.366(4) . . ?
C4' C3' 1.402(4) . . ?
C4' C5' 1.385(4) . . ?
C2' O2' 1.367(4) . . ?
C2' C3' 1.379(4) . . ?
C8 C7 1.367(5) . . ?
C8 H8 .96(3) . . ?
O2' C22' 1.433(3) . . ?
O4' C44' 1.430(6) . . ?
C3' H3' .88(3) . . ?
C5' C6' 1.392(5) . . ?
C5' H5' .98(3) . . ?
C6 C7 1.390(5) . . ?
C6 H6 1.00(3) . . ?
C7 H7 .92(4) . . ?
C6' H6' 1.00(2) . . ?
C22' H21' .99(3) . . ?
C22' H22' 1.00(3) . . ?
C22' H23' 1.02(4) . . ?
C44' H41' .98(4) . . ?
C44' H42' .99(3) . . ?
C44' H43' .93(4) . . ?
