#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200895.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_2200895
loop_
_publ_author_name
'Chou, Nancy Hieu-Hong'
'Parvez, Masood'
'Ali, Muhammad Shaiq'
'Ahmed, Shakeel'
'Ahmed, Waqar'
_publ_section_title
;
Cirsimaritin
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o285
_journal_page_last               o287
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C17 H14 O6'
_chemical_formula_moiety         'C17 H14 O6'
_chemical_formula_sum            'C17 H14 O6'
_chemical_formula_weight         314.28
_chemical_name_common            Cirsimaritin
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3669(2)
_cell_length_b                   13.5769(4)
_cell_length_c                   25.2554(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2868.93(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.455
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .80664(14) .24686(7) .80247(4) .0381(3) Uani d . 1 . . O
O2 1.02299(16) .51658(8) .80368(5) .0536(4) Uani d . 1 . . O
O3 .99288(17) .52501(8) .70219(5) .0516(3) Uani d . 1 . . O
H3 1.0179 .5432 .7320 .077 Uiso calc R 1 . . H
O4 .88775(12) .43326(7) .61005(4) .0371(3) Uani d . 1 . . O
O5 .77847(13) .25240(7) .61361(4) .0387(3) Uani d . 1 . . O
C2 .84898(17) .29054(11) .84907(6) .0349(3) Uani d . 1 . . C
C3 .9234(2) .37910(11) .85047(6) .0400(4) Uani d . 1 . . C
H3A .9534 .4052 .8830 .048 Uiso calc R 1 . . H
C4 .95727(19) .43342(11) .80347(6) .0382(4) Uani d . 1 . . C
C5 .92861(18) .43392(10) .70475(6) .0356(4) Uani d . 1 . . C
C6 .88195(17) .38706(10) .65878(6) .0336(3) Uani d . 1 . . C
C7 .81601(16) .29160(10) .66133(6) .0320(3) Uani d . 1 . . C
C8 .79119(18) .24486(11) .70964(6) .0339(3) Uani d . 1 . . C
H8 .7458 .1824 .7113 .041 Uiso calc R 1 . . H
C9 .83633(18) .29435(10) .75520(6) .0331(3) Uani d . 1 . . C
C10 .90838(18) .38715(10) .75431(6) .0342(3) Uani d . 1 . . C
C11 1.04456(19) .45254(14) .58946(8) .0514(5) Uani d . 1 . . C
H11A 1.0356 .4849 .5558 .077 Uiso calc R 1 . . H
H11B 1.1010 .3915 .5852 .077 Uiso calc R 1 . . H
H11C 1.1019 .4941 .6137 .077 Uiso calc R 1 . . H
C12 .72652(19) .15138(11) .61253(6) .0402(4) Uani d . 1 . . C
H12A .7038 .1324 .5767 .060 Uiso calc R 1 . . H
H12B .6318 .1444 .6336 .060 Uiso calc R 1 . . H
H12C .8093 .1100 .6265 .060 Uiso calc R 1 . . H
O4' .66934(13) .07247(9) 1.02896(4) .0458(3) Uani d . 1 . . O
H4' .7316 .0822 1.0535 .069 Uiso calc R 1 . . H
C1' .80245(17) .23266(11) .89568(6) .0342(3) Uani d . 1 . . C
C2' .87905(19) .24867(12) .94417(6) .0406(4) Uani d . 1 . . C
H2' .9605 .2951 .9463 .049 Uiso calc R 1 . . H
C3' .83574(18) .19664(12) .98898(6) .0414(4) Uani d . 1 . . C
H3' .8881 .2081 1.0209 .050 Uiso calc R 1 . . H
C4' .71426(17) .12738(10) .98637(6) .0343(3) Uani d . 1 . . C
C5' .63504(17) .11167(12) .93868(6) .0379(4) Uani d . 1 . . C
H5' .5518 .0664 .9370 .045 Uiso calc R 1 . . H
C6' .67942(17) .16312(11) .89360(6) .0370(4) Uani d . 1 . . C
H6' .6270 .1513 .8618 .044 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0562(6) .0354(6) .0227(5) -.0062(5) -.0028(4) .0002(4)
O2 .0764(9) .0399(7) .0446(7) -.0172(6) -.0116(6) -.0043(5)
O3 .0762(8) .0345(6) .0442(7) -.0169(6) -.0165(6) .0049(5)
O4 .0415(6) .0382(6) .0315(6) -.0045(4) -.0033(4) .0112(5)
O5 .0577(6) .0348(6) .0237(5) -.0076(5) -.0035(5) .0001(4)
C2 .0392(7) .0396(8) .0261(7) .0035(6) -.0032(6) -.0034(6)
C3 .0519(9) .0403(9) .0277(8) -.0021(7) -.0043(7) -.0060(6)
C4 .0450(8) .0350(8) .0347(8) .0005(6) -.0062(6) -.0045(6)
C5 .0436(8) .0281(7) .0350(8) -.0019(6) -.0064(6) .0040(6)
C6 .0392(7) .0318(7) .0298(8) -.0009(6) -.0046(6) .0061(6)
C7 .0367(7) .0324(7) .0269(7) .0001(6) -.0029(6) .0001(6)
C8 .0462(8) .0286(7) .0269(7) -.0048(6) -.0030(6) .0007(6)
C9 .0409(8) .0330(7) .0253(7) .0008(6) -.0020(6) .0021(6)
C10 .0427(8) .0297(7) .0301(8) .0005(6) -.0063(6) -.0001(6)
C11 .0457(9) .0589(11) .0495(11) -.0028(7) .0063(8) .0118(9)
C12 .0522(9) .0361(8) .0323(8) -.0060(6) -.0048(7) -.0022(6)
O4' .0489(6) .0585(7) .0301(6) -.0075(5) -.0027(5) .0058(5)
C1' .0391(7) .0384(8) .0250(7) .0049(6) -.0006(6) -.0023(6)
C2' .0454(8) .0497(9) .0267(8) -.0089(7) -.0035(6) -.0024(7)
C3' .0467(8) .0517(9) .0258(8) -.0036(7) -.0041(6) -.0036(7)
C4' .0370(7) .0392(8) .0267(7) .0047(6) .0020(6) -.0012(6)
C5' .0384(8) .0415(8) .0338(8) -.0014(6) -.0032(6) -.0018(7)
C6' .0406(8) .0417(8) .0288(8) .0012(6) -.0064(6) -.0036(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.3645(16) y
O1 C9 . 1.3794(16) y
O2 C4 . 1.2559(19) y
O3 C5 . 1.3502(17) y
O3 H3 . .8200 n
O4 C6 . 1.3821(17) y
O4 C11 . 1.4353(19) y
O5 C7 . 1.3544(16) y
O5 C12 . 1.4390(17) y
C2 C3 . 1.355(2) n
C2 C1' . 1.468(2) n
C3 C4 . 1.426(2) n
C3 H3A . .9300 n
C4 C10 . 1.450(2) n
C5 C6 . 1.380(2) n
C5 C10 . 1.414(2) n
C6 C7 . 1.410(2) n
C7 C8 . 1.3908(19) n
C8 C9 . 1.3850(19) n
C8 H8 . .9300 n
C9 C10 . 1.397(2) n
C11 H11A . .9600 n
C11 H11B . .9600 n
C11 H11C . .9600 n
C12 H12A . .9600 n
C12 H12B . .9600 n
C12 H12C . .9600 n
O4' C4' . 1.3617(17) y
O4' H4' . .8200 n
C1' C6' . 1.398(2) n
C1' C2' . 1.399(2) n
C2' C3' . 1.383(2) n
C2' H2' . .9300 n
C3' C4' . 1.386(2) n
C3' H3' . .9300 n
C4' C5' . 1.391(2) n
C5' C6' . 1.386(2) n
C5' H5' . .9300 n
C6' H6' . .9300 n