#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009052.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_2009052
loop_
_publ_author_name
'Liu, Xiu-Hua'
'Wang, Wenling'
'He, Zhen-Dan'
'Wang, Han-Qing'
'Yang, Chong-Ren'
'Chen, Bosen'
_publ_section_title
;
Hedychenone from Hedychium Yunnanense Gagnep
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C20 H26 O2'
_chemical_formula_sum            'C20 H26 O2'
_chemical_formula_weight         298.41
_chemical_melting_point          135.0(5)
_chemical_name_common            Hedychenone
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4986(15)
_cell_length_b                   11.574(2)
_cell_length_c                   20.032(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1738.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.140
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '134.5-135.5' was changed to
'135.0(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               2009052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_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 .7175(2) .34690(17) .80379(11) .0841(6) Uani d . 1 . . O
O2 -.0496(3) -.34214(15) .92767(9) .0769(5) Uani d . 1 . . O
C1 .3512(4) .4582(2) .81635(12) .0722(7) Uani d . 1 . . C
H1A .3042 .5346 .8226 .108 Uiso calc R 1 . . H
H1B .2611 .4097 .7970 .108 Uiso calc R 1 . . H
H1C .4524 .4615 .7871 .108 Uiso calc R 1 . . H
C2 .5489(4) .4908(2) .91476(17) .0917(10) Uani d . 1 . . C
H2A .5012 .5677 .9166 .138 Uiso calc R 1 . . H
H2B .6545 .4904 .8876 .138 Uiso calc R 1 . . H
H2C .5781 .4654 .9590 .138 Uiso calc R 1 . . H
C3 .4085(3) .40839(18) .88406(11) .0580(6) Uani d . 1 . . C
C4 .2463(4) .4058(2) .93186(13) .0679(7) Uani d . 1 . . C
H4A .2883 .3911 .9769 .081 Uiso calc R 1 . . H
H4B .1896 .4811 .9316 .081 Uiso calc R 1 . . H
C5 .1088(3) .3150(2) .91353(14) .0696(7) Uani d . 1 . . C
H5A .0096 .3186 .9445 .083 Uiso calc R 1 . . H
H5B .0635 .3299 .8690 .083 Uiso calc R 1 . . H
C6 .1925(3) .19590(19) .91592(12) .0556(6) Uani d . 1 . . C
H6A .1032 .1391 .9036 .067 Uiso calc R 1 . . H
H6B .2293 .1798 .9614 .067 Uiso calc R 1 . . H
C7 .3551(3) .18213(17) .86942(10) .0445(5) Uani d . 1 . . C
C8 .4870(3) .28447(18) .88138(10) .0481(5) Uani d . 1 . . C
H8A .5335 .2712 .9265 .058 Uiso calc R 1 . . H
C9 .6478(3) .2683(2) .83612(11) .0572(6) Uani d . 1 . . C
C10 .7226(3) .1523(2) .83484(13) .0651(7) Uani d . 1 . . C
H10A .8335 .1420 .8149 .078 Uiso calc R 1 . . H
C11 .6418(3) .0601(2) .86053(11) .0559(6) Uani d . 1 . . C
C12 .4542(3) .06899(17) .88971(10) .0473(5) Uani d . 1 . . C
H12A .4688 .0722 .9383 .057 Uiso calc R 1 . . H
C13 .2934(3) .17512(19) .79669(11) .0559(6) Uani d . 1 . . C
H13A .2126 .1114 .7915 .084 Uiso calc R 1 . . H
H13B .3949 .1640 .7682 .084 Uiso calc R 1 . . H
H13C .2340 .2456 .7847 .084 Uiso calc R 1 . . H
C14 .3450(3) -.03822(18) .87543(11) .0518(5) Uani d . 1 . . C
H14A .3346 -.0615 .8312 .062 Uiso calc R 1 . . H
C15 .2635(3) -.10115(17) .92108(11) .0524(5) Uani d . 1 . . C
H15A .2821 -.0803 .9654 .063 Uiso calc R 1 . . H
C16 .1475(3) -.19969(17) .90924(11) .0507(5) Uani d . 1 . . C
C17 .0945(3) -.2498(2) .84642(12) .0580(6) Uani d . 1 . . C
H17A .1337 -.2280 .8042 .070 Uiso calc R 1 . . H
C18 -.0219(3) -.3338(2) .86067(14) .0674(7) Uani d . 1 . . C
H18A -.0767 -.3805 .8289 .081 Uiso calc R 1 . . H
C19 .0559(4) -.2586(2) .95533(13) .0673(7) Uani d . 1 . . C
H19A .0631 -.2444 1.0009 .081 Uiso calc R 1 . . H
C20 .7324(4) -.0545(2) .86431(18) .0873(9) Uani d . 1 . . C
H20D .8486 -.0490 .8444 .131 Uiso calc R 1 . . H
H20C .6630 -.1110 .8407 .131 Uiso calc R 1 . . H
H20B .7439 -.0773 .9102 .131 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 .0699(10) .0911(12) .0914(12) -.0108(10) .0154(10) .0194(11)
O2 .0933(11) .0678(9) .0696(11) -.0149(10) .0125(10) .0033(9)
C1 .0945(17) .0609(13) .0612(14) .0122(14) -.0002(14) .0130(11)
C2 .119(2) .0613(14) .095(2) -.0177(17) -.023(2) -.0098(15)
C3 .0775(13) .0451(11) .0514(12) .0005(12) -.0053(11) -.0010(10)
C4 .0858(15) .0562(12) .0617(13) .0185(13) .0071(13) -.0065(12)
C5 .0633(12) .0753(15) .0701(15) .0195(12) .0119(12) -.0027(13)
C6 .0493(10) .0606(12) .0570(12) .0030(10) .0078(10) .0002(11)
C7 .0451(8) .0481(10) .0404(10) .0032(9) -.0009(8) -.0018(8)
C8 .0526(10) .0555(11) .0363(9) -.0033(10) -.0071(8) .0003(9)
C9 .0487(10) .0683(14) .0544(11) -.0049(11) -.0036(10) .0066(11)
C10 .0446(9) .0826(15) .0682(14) .0137(12) .0020(10) -.0023(13)
C11 .0511(10) .0641(13) .0527(11) .0156(11) -.0082(10) -.0036(10)
C12 .0531(10) .0497(11) .0390(10) .0042(10) -.0052(9) -.0010(9)
C13 .0574(11) .0581(12) .0523(11) .0084(11) -.0107(10) -.0053(10)
C14 .0632(11) .0486(11) .0435(10) .0078(10) -.0055(10) -.0031(9)
C15 .0657(11) .0467(10) .0447(10) .0130(10) -.0054(10) .0011(9)
C16 .0607(11) .0424(10) .0491(11) .0082(10) .0015(10) .0035(9)
C17 .0689(12) .0513(11) .0539(12) .0053(12) .0046(11) .0022(10)
C18 .0762(14) .0620(13) .0639(14) -.0028(13) -.0007(13) -.0056(12)
C19 .0866(15) .0579(12) .0575(13) -.0046(14) .0012(13) .0042(12)
C20 .0828(15) .0763(16) .103(2) .0362(15) -.0069(16) -.0041(16)
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 C9 . 1.233(3) ?
O2 C18 . 1.362(3) ?
O2 C19 . 1.366(3) ?
C1 C3 . 1.535(3) ?
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
C2 C3 . 1.548(4) ?
C2 H2A . .9600 ?
C2 H2B . .9600 ?
C2 H2C . .9600 ?
C3 C4 . 1.548(4) ?
C3 C8 . 1.551(3) ?
C4 C5 . 1.518(4) ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 C6 . 1.515(3) ?
C5 H5A . .9700 ?
C5 H5B . .9700 ?
C6 C7 . 1.542(3) ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 C13 . 1.531(3) ?
C7 C12 . 1.560(3) ?
C7 C8 . 1.562(3) ?
C8 C9 . 1.520(3) ?
C8 H8A . .9800 ?
C9 C10 . 1.455(3) ?
C10 C11 . 1.331(3) ?
C10 H10A . .9300 ?
C11 C20 . 1.493(3) ?
C11 C12 . 1.527(3) ?
C12 C14 . 1.514(3) ?
C12 H12A . .9800 ?
C13 H13A . .9600 ?
C13 H13B . .9600 ?
C13 H13C . .9600 ?
C14 C15 . 1.319(3) ?
C14 H14A . .9300 ?
C15 C16 . 1.454(3) ?
C15 H15A . .9300 ?
C16 C19 . 1.338(3) ?
C16 C17 . 1.442(3) ?
C17 C18 . 1.337(3) ?
C17 H17A . .9300 ?
C18 H18A . .9300 ?
C19 H19A . .9300 ?
C20 H20D . .9600 ?
C20 H20C . .9600 ?
C20 H20B . .9600 ?