#------------------------------------------------------------------------------
#$Date: 2018-02-05 01:16:54 +0200 (Mon, 05 Feb 2018) $
#$Revision: 206172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/14/8101484.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_8101484
loop_
_publ_author_name
'Shoja, M.'
'Sullivan, P.'
_publ_section_title
;
Crystal structure of 3-hydroxy-2'-methoxyflavone, C16H12O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C16 H12 O4'
_chemical_formula_weight         268.27
_chemical_melting_point          484.5(5)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                62.15(2)
_cell_angle_beta                 71.39(2)
_cell_angle_gamma                73.91(2)
_cell_formula_units_Z            2
_cell_length_a                   7.463(2)
_cell_length_b                   10.120(3)
_cell_length_c                   10.1860(10)
_cell_measurement_temperature    293
_cell_volume                     637.1(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.398
_refine_ls_R_factor_obs          .042
_refine_ls_wR_factor_obs         .047
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '484-485 K' was changed to '484.5(5)'
- 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_database_code               8101484
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_occupancy
C4 .2209(4) 1.0430(3) .1010(3) .034(3) Uani ? ? 1
C9 .4323(4) 1.0367(3) .2471(3) .035(3) Uani ? ? 1
C10 .3709(4) 1.1011(3) .1123(3) .032(3) Uani ? ? 1
C3 .1509(4) .9146(3) .2372(3) .033(3) Uani ? ? 1
O1 .3570(3) .9169(2) .37199(19) .038(2) Uani ? ? 1
C8 .5732(5) 1.0901(4) .2637(3) .048(4) Uani ? ? 1
C2 .2196(4) .8569(3) .3629(3) .032(3) Uani ? ? 1
C5 .4578(4) 1.2230(3) -.0118(3) .040(3) Uani ? ? 1
C1' .1565(4) .7273(3) .5079(3) .032(3) Uani ? ? 1
O4 .1543(3) 1.0979(2) -.0134(2) .048(2) Uani ? ? 1
C6 .5975(5) 1.2751(4) .0033(3) .050(4) Uani ? ? 1
C7 .6546(5) 1.2094(4) .1406(4) .055(4) Uani ? ? 1
O3 .0114(3) .8528(2) .2381(2) .049(2) Uani ? ? 1
C6' .0522(4) .7517(3) .6358(3) .043(3) Uani ? ? 1
C2' .2059(4) .5798(3) .5171(3) .035(3) Uani ? ? 1
C11 .3699(6) .4153(4) .3939(5) .057(5) Uani ? ? 1
C5' -.0055(5) .6309(4) .7738(3) .050(4) Uani ? ? 1
O2' .3142(3) .5644(2) .3886(2) .048(2) Uani ? ? 1
C3' .1471(4) .4600(3) .6553(3) .043(3) Uani ? ? 1
C4' .0443(4) .4868(3) .7808(3) .047(3) Uani ? ? 1
H6' .006(4) .858(3) .630(3) .049(8) Uiso ? ? 1
H5 .424(4) 1.261(3) -.104(3) .051(8) Uiso ? ? 1
H4' .014(4) .397(4) .879(4) .059(9) Uiso ? ? 1
H8 .625(4) 1.035(3) .354(4) .056(9) Uiso ? ? 1
H6 .657(4) 1.355(4) -.084(4) .061(9) Uiso ? ? 1
H113 .446(5) .346(4) .476(4) .061(9) Uiso ? ? 1
H7 .757(5) 1.242(4) .153(4) .065(9) Uiso ? ? 1
H3' .178(4) .371(4) .658(4) .054(10) Uiso ? ? 1
H5' -.084(5) .655(4) .863(4) .068(10) Uiso ? ? 1
H33 -.018(5) .886(4) .172(4) .063(12) Uiso ? ? 1
H111 .466(5) .416(4) .302(4) .098(12) Uiso ? ? 1
H112 .268(5) .377(4) .404(4) .083(12) 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
C4 C10 1.457(5) . . ?
C4 C3 1.455(3) . . ?
C4 O4 1.235(4) . . ?
C9 C10 1.385(4) . . ?
C9 O1 1.373(3) . . ?
C9 C8 1.393(6) . . ?
C10 C5 1.415(3) . . ?
C3 C2 1.341(4) . . ?
C3 O3 1.350(4) . . ?
O1 C2 1.374(4) . . ?
C8 C7 1.380(4) . . ?
C8 H8 .96(3) . . ?
C2 C1' 1.487(3) . . ?
C5 C6 1.368(6) . . ?
C5 H5 .93(4) . . ?
C1' C6' 1.383(4) . . ?
C1' C2' 1.399(4) . . ?
C6 C7 1.391(5) . . ?
C6 H6 .95(3) . . ?
C7 H7 .97(4) . . ?
O3 H33 .68(4) . . ?
C6' C5' 1.398(4) . . ?
C6' H6' 1.01(3) . . ?
C2' O2' 1.355(4) . . ?
C2' C3' 1.397(3) . . ?
C11 O2' 1.429(5) . . ?
C11 H113 1.02(3) . . ?
C11 H111 .98(4) . . ?
C11 H112 .91(5) . . ?
C5' C4' 1.375(5) . . ?
C5' H5' 1.01(4) . . ?
C3' C4' 1.371(5) . . ?
C3' H3' .85(4) . . ?
C4' H4' 1.00(3) . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 503036
