#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000319.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_2000319
loop_
_publ_author_name
'Reynolds, W. F.'
'Lough, A. J.'
'Sawyer, J. F.'
'Enriquez, R. G.'
'Ortiz, B.'
'Walls, F.'
_publ_section_title
;
 Structure of (4\a)-kaura-9(11),16-dien-18-oic acid (grandiflorenic
 acid), an active ingredient of the Mexican medicinal plant zoapatle
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              973
_journal_page_last               977
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C20 H28 O2'
_chemical_formula_sum            'C20 H28 O2'
_chemical_formula_weight         300.44
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6970(10)
_cell_length_b                   11.467(2)
_cell_length_c                   14.229(2)
_cell_volume                     1725.8
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             656
_[local]_cod_data_source_file    tr0399.cif
_[local]_cod_data_source_block   tr0399a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 1.0183(5) 10.2(10) .3229(5)
C2 1.1603(6) .2003(8) .3436(5)
C3 1.1990(5) .2634(8) .4377(5)
C4 1.1311(5) .3787(7) .44448(4)
C5 .9853(5) .3559(7) .4232(4)
C6 .9042(5) .4621(7) .4444(4)
C7 .7726(5) .4634(7) .3874(4)
C8 .7149(5) .3433(7) .3714(4)
C9 .7995(5) .2637(7) .3217(4)
C10 .9398(5) .2951(7) .3257(3)
C11 .7477(6) .1724(7) .2738(4)
C12 .6127(6) .1376(8) .2672(4)
C13 .5397(5) .2193(8) .3242(4)
C14 .5818(6) .3441(8) .3122(4)
C15 .6887(5) .2851(8) .4637(4)
C16 .5802(5) .1994(8) .4298(4)
C17 .5279(6) .1266(9) .4831(5)
C18 1.1681(6) .4274(9) .5471(4)
C19 1.1749(5) .4692(8) .3795(4)
C20 .9546(6) .3709(8) .2392(4)
O11 1.2739(4) .4444(7) .3416(3)
O2 1.1230(4) .5656(6) .3670(4)
_cod_database_code 2000319