#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/14/8101476.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_8101476
loop_
_publ_author_name
'Shoja, M.'
'Bisso, S.'
'Kabban, R.'
'Athanasopoulos, D.'
_publ_section_title
;
Crystal structure of 6-hydroxy-2'-methoxyflavone, C16H12O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              233
_journal_page_last               234
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H12 O4'
_chemical_formula_weight         268.27
_chemical_melting_point          506.0(10)
_space_group_IT_number           14
_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                90.00000
_cell_angle_beta                 121.48(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.870(4)
_cell_length_b                   3.876(4)
_cell_length_c                   25.251(4)
_cell_measurement_temperature    293
_cell_volume                     1241.1(14)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.436
_refine_ls_R_factor_obs          .078
_refine_ls_wR_factor_obs         .085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '505-507 K' was changed to
'506.0(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_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101476
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
O1 .8197(5) .189(2) .4779(3) .039(4) Uani ? ? 1
C10 .6792(7) .158(4) .3701(4) .036(5) Uani ? ? 1
C9 .7838(7) .093(3) .4167(4) .034(5) Uani ? ? 1
C2 .7509(7) .308(3) .4919(4) .032(5) Uani ? ? 1
C1' .8013(7) .389(3) .5595(4) .033(5) Uani ? ? 1
O6 .6939(6) -.201(3) .2386(3) .056(5) Uani ? ? 1
C3 .6502(8) .386(4) .4494(5) .040(6) Uani ? ? 1
O4 .5127(5) .369(3) .3445(3) .060(5) Uani ? ? 1
C7 .8247(8) -.144(4) .3449(5) .044(6) Uani ? ? 1
C6 .7192(8) -.087(4) .2971(4) .040(6) Uani ? ? 1
C2' .7493(8) .323(3) .5909(4) .037(6) Uani ? ? 1
C4 .6060(8) .298(4) .3840(4) .041(6) Uani ? ? 1
C5 .6495(9) .044(4) .3094(5) .044(6) Uani ? ? 1
C8 .8568(8) -.040(4) .4051(5) .042(6) Uani ? ? 1
O2' .6516(5) .177(3) .5579(3) .048(4) Uani ? ? 1
C3' .7985(9) .403(4) .6541(5) .043(6) Uani ? ? 1
C5' .9499(9) .613(4) .6540(5) .044(6) Uani ? ? 1
C6' .9022(8) .528(4) .5918(5) .041(6) Uani ? ? 1
C22 .6007(11) .087(5) .5902(6) .047(7) Uani ? ? 1
C4' .8970(9) .549(4) .6839(5) .044(6) Uani ? ? 1
H3' .761(8) .49(3) .670(5) .05(4) Uiso ? ? 1
H5' 1.006(8) .70(3) .670(5) .03(3) Uiso ? ? 1
H4' .917(8) .70(3) .715(5) .06(4) Uiso ? ? 1
H3 .610(8) .52(3) .459(5) .04(4) Uiso ? ? 1
H8 .886(12) .25(5) .416(7) .13(6) Uiso ? ? 1
H7 .873(8) -.25(3) .336(4) .05(3) Uiso ? ? 1
H5 .598(10) .04(4) .287(6) .06(6) Uiso ? ? 1
H221 .642(8) -.11(3) .620(5) .04(3) Uiso ? ? 1
H222 .595(8) .30(4) .609(5) .04(4) Uiso ? ? 1
H223 .555(9) -.06(4) .570(5) .06(4) Uiso ? ? 1
H6' .938(7) .53(3) .572(4) .02(3) Uiso ? ? 1
H6 .686(13) -.439(10) .247(7) .14(7) Uiso ? ? 1
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 C9 1.398(12) . . ?
O1 C2 1.327(13) . . ?
C10 C9 1.397(11) . . ?
C10 C4 1.415(14) . . ?
C10 C5 1.425(13) . . ?
C9 C8 1.365(15) . . ?
C2 C1' 1.496(13) . . ?
C2 C3 1.346(12) . . ?
C1' C2' 1.390(13) . . ?
C1' C6' 1.388(14) . . ?
O6 C6 1.390(14) . . ?
O6 H6 .97(8) . . ?
C3 C4 1.463(15) . . ?
C3 H3 .93(14) . . ?
O4 C4 1.245(11) . . ?
C7 C6 1.409(12) . . ?
C7 C8 1.392(12) . . ?
C7 H7 .96(13) . . ?
C6 C5 1.33(2) . . ?
C2' O2' 1.365(12) . . ?
C2' C3' 1.399(14) . . ?
C5 H5 .77(12) . . ?
C8 H8 1.19(19) . . ?
O2' C22 1.42(2) . . ?
C3' C4' 1.370(14) . . ?
C3' H3' .91(15) . . ?
C5' C6' 1.385(13) . . ?
C5' C4' 1.37(2) . . ?
C5' H5' .78(10) . . ?
C6' H6' .91(12) . . ?
C22 H221 1.02(11) . . ?
C22 H222 .98(14) . . ?
C22 H223 .84(12) . . ?
C4' H4' .89(12) . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 588783
