#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001951.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_2001951
loop_
_publ_author_name
'Lloyd, B. A.'
'Arif, A. M.'
'Allred, E. L.'
'Patton, A.'
'Sharp, T. R.'
_publ_section_title
;
 A twisted pentacyclic ketone derivative
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              261
_journal_page_last               263
_journal_paper_doi               10.1107/S010827019200684X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H18 O2'
_chemical_formula_weight         218.30
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2880(10)
_cell_length_b                   12.432(3)
_cell_length_c                   24.392(2)
_cell_volume                     2210.0(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.6425
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             944
_cod_data_source_file            hh1006.cif
_cod_data_source_block           hh1006_structure_1_of_1
_cod_original_cell_volume        2209.88
_cod_database_code               2001951
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .0889(3) .88230(10) .17110(7)
O(2) .4653(3) 1.0313(2) .17681(8)
C(1) .2494(4) 1.0609(2) .10020(10)
C(2) .1997(3) 1.1810(2) .10160(10)
C(3) .0534(4) 1.1919(2) .05710(10)
C(4) -.0437(4) 1.3006(2) .05940(10)
C(5) -.1636(4) 1.2909(2) .11160(10)
C(6) -.1128(4) 1.1808(2) .13510(10)
C(7) .0843(4) 1.1830(2) .15760(10)
C(8) .1341(4) 1.0757(2) .18750(10)
C(9) .0167(4) .9866(2) .16070(10)
C(10) .0495(4) 1.0137(2) .09980(10)
C(11) .3145(4) 1.0482(2) .15910(10)
C(12) -.0775(3) 1.1092(2) .08340(10)
C(13) -.2477(4) 1.0763(2) .05200(10)
C(14) .0270(4) .8390(2) .22180(10)
H1 .332(6) 1.033(3) .074(2)
H2 .307(5) 1.236(3) .101(2)
H3 .101(6) 1.172(3) .018(2)
H4b .049(6) 1.361(3) .062(2)
H4a -.121(6) 1.315(3) .026(2)
H5a -.298(6) 1.295(3) .103(2)
H5b -.140(6) 1.352(3) .138(2)
H6 -.210(6) 1.154(3) .162(2)
H7 .112(5) 1.245(3) .180(2)
H8 .132(6) 1.077(3) .230(2)
H9 -.121(6) .991(3) .171(2)
H10 .035(6) .947(3) .076(2)
H13b -.219(6) 1.037(3) .017(2)
H13a -.329(6) 1.027(3) .074(2)
H13c -.320(6) 1.137(3) .040(2)
H14b .065(6) .885(3) .253(2)
H14a -.111(6) .827(3) .222(2)
H14c .082(5) .762(3) .226(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(9) O(1) C(14) 112.5(2)
C(2) C(1) C(11) 98.8(2)
C(1) C(2) C(3) 103.6(2)
C(3) C(2) C(7) 103.8(2)
C(2) C(3) C(12) 94.4(2)
C(3) C(4) C(5) 102.9(2)
C(5) C(6) C(7) 110.1(2)
C(7) C(6) C(12) 98.4(2)
C(2) C(7) C(8) 105.2(2)
C(7) C(8) C(9) 106.6(2)
C(9) C(8) C(11) 97.1(2)
O(1) C(9) C(10) 108.3(2)
C(1) C(10) C(9) 102.7(2)
C(9) C(10) C(12) 108.8(2)
O(2) C(11) C(8) 131.7(2)
C(3) C(12) C(6) 93.3(2)
C(3) C(12) C(13) 118.5(2)
C(6) C(12) C(13) 115.3(2)
C(2) C(1) C(10) 98.3(2)
C(10) C(1) C(11) 104.8(2)
C(1) C(2) C(7) 99.1(2)
C(2) C(3) C(4) 112.0(2)
C(4) C(3) C(12) 106.7(2)
C(4) C(5) C(6) 103.9(2)
C(5) C(6) C(12) 104.3(2)
C(2) C(7) C(6) 100.6(2)
C(6) C(7) C(8) 111.7(2)
C(7) C(8) C(11) 100.3(2)
O(1) C(9) C(8) 111.9(2)
C(8) C(9) C(10) 99.6(2)
C(1) C(10) C(12) 105.5(2)
O(2) C(11) C(1) 130.1(2)
C(1) C(11) C(8) 97.9(2)
C(3) C(12) C(10) 104.3(2)
C(6) C(12) C(10) 108.9(2)
C(10) C(12) C(13) 114.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.536(3)
C(1) C(11) 1.522(3)
C(2) C(7) 1.604(3)
C(3) C(12) 1.542(3)
C(5) C(6) 1.529(3)
C(6) C(12) 1.565(3)
C(8) C(9) 1.545(3)
C(9) C(10) 1.540(3)
C(12) C(13) 1.514(3)
C(11) O(2) 1.199(3)
C(1) C(10) 1.571(3)
C(2) C(3) 1.528(3)
C(3) C(4) 1.527(3)
C(4) C(5) 1.549(4)
C(6) C(7) 1.538(3)
C(7) C(8) 1.562(3)
C(8) C(11) 1.525(3)
C(10) C(12) 1.558(3)
C(9) O(1) 1.422(3)
C(14) O(1) 1.423(3)
