#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000989.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_2000989
loop_
_publ_author_name
'Huang, E. T.'
'Evans, K. L.'
'Fronczek, F. R.'
'Gandour, R. D.'
_publ_section_title
;
 3-(2,6-Dihydroxyphenyl)-1H-2-benzopyran-1-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              765
_journal_page_last               767
_journal_paper_doi               10.1107/S0108270191010600
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C15 H10 O4'
_chemical_formula_sum            'C15 H10 O4'
_chemical_formula_weight         254.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.938(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9476(4)
_cell_length_b                   8.1253(10)
_cell_length_c                   12.0198(12)
_cell_volume                     570.32(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.856
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             264
_cod_data_source_file            st0545.cif
_cod_data_source_block           st0545a
_cod_original_cell_volume        570.3(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000989
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -.3668(3) 1.0 -.08990(10)
O2 .2718(3) .6551(3) -.11830(10)
O3 -.2880(3) .6597(3) .2221(2)
O4 -.1565(3) .7476(3) .07430(10)
C1 -.2392(4) .9194(3) -.1561(2)
C2 -.2882(5) .9294(4) -.2726(2)
C3 -.1455(5) .8511(4) -.3346(2)
C4 .0404(5) .7613(4) -.2819(2)
C5 .0886(4) .7501(4) -.1650(2)
C6 -.0488(4) .8305(4) -.0993(2)
C7 .0070(4) .8299(3) .0257(2)
C8 .1890(4) .8990(4) .0901(2)
C9 .2183(4) .8962(3) .2118(2)
C10 .4031(4) .9724(4) .2829(2)
C11 .4167(5) .9697(5) .3982(3)
C12 .2516(6) .8896(5) .4462(2)
C13 .0695(5) .8136(4) .3782(2)
C14 .0525(4) .8171(3) .2616(2)
C15 -.1395(4) .7365(4) .1883(2)
H1OH -.489(5) 1.050(6) -.138(3)
H2OH .288(4) .635(4) -.039(2)
H2 -.417(4) .990(4) -.315(2)
H3 -.175(5) .844(4) -.415(2)
H4 .142(5) .704(4) -.321(2)
H8 .302(5) .968(5) .047(3)
H10 .519(4) 1.039(4) .249(2)
H11 .531(5) 1.017(5) .446(2)
H12 .258(5) .888(4) .530(2)
H13 -.043(5) .747(5) .408(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.367(3)
O2 C5 1.366(3)
O3 C15 1.213(3)
O4 C7 1.396(3)
O4 C15 1.358(3)
C1 C2 1.378(3)
C1 C6 1.406(3)
C2 C3 1.386(4)
C3 C4 1.375(4)
C4 C5 1.382(3)
C5 C6 1.401(4)
C6 C7 1.475(3)
C7 C8 1.330(3)
C8 C9 1.440(3)
C9 C10 1.402(3)
C9 C14 1.403(4)
C10 C11 1.373(4)
C11 C12 1.391(5)
C12 C13 1.374(4)
C13 C14 1.386(4)
C14 C15 1.459(3)
O1 H1OH 0.93(3)
O2 H2OH 0.96(3)
C2 H2 0.97(3)
C3 H3 0.96(2)
C4 H4 0.95(3)
C8 H8 1.08(3)
C10 H10 1.02(3)
C11 H11 0.89(3)
C12 H12 1.00(3)
C13 H13 0.98(3)
