#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005055.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_2005055
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1460
_journal_page_last    	1462
_publ_section_title
;
Acetonide-3-trinervinone\\dag
;
_chemical_formula_sum    	'C23 H36 O4'
_chemical_formula_weight    	376.54
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,1/2-z'
'1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	8.664(2)
_cell_length_b    	12.314(4)
_cell_length_c    	19.763(4)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2108(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.19
_exptl_crystal_density_meas    	1.20
_cell_measurement_temperature    	296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
C(1) 1.0563(4) .1689(4) .8590(3) .064(2)
C(2) 1.1222(5) .2827(3) .8749(3) .071(2)
C(3) 1.0307(5) .3702(3) .8424(2) .051(1)
C(4) .8553(5) .3693(3) .8533(2) .049(1)
C(5) .7914(4) .2499(3) .8482(2) .042(1)
C(6) .6219(5) .2388(3) .8671(2) .053(1)
C(7) .5574(4) .1333(3) .8389(2) .052(1)
C(8) .6468(4) .0314(3) .8574(2) .040(1)
C(9) .8245(4) .0478(3) .8534(2) .039(1)
C(10) .8884(4) .1570(3) .8818(2) .043(1)
C(11) .9036(4) -.0532(3) .8841(2) .054(1)
C(12) .8316(4) -.1613(3) .8595(3) .052(1)
C(13) .6537(4) -.1597(3) .8592(2) .041(1)
C(14) .6023(4) -.0657(3) .8145(2) .044(1)
C(15) .5932(4) -.1193(3) .9278(2) .044(1)
C(16) .4265(5) -.1489(3) .9429(2) .051(1)
C(17) .5982(4) -.2717(3) .8388(2) .049(1)
C(18) .8282(6) .4260(3) .9217(2) .064(2)
C(19) .7785(6) .4383(3) .7979(2) .063(2)
C(20) .8788(6) .1594(3) .9605(2) .065(2)
C(21) .3541(4) -.3178(3) .8901(2) .045(1)
C(22) .1856(5) -.2966(4) .8750(3) .060(2)
C(23) .3819(5) -.4389(3) .9026(2) .061(2)
O(1) 1.0927(4) .4387(3) .8087(2) .080(1)
O(2) .6030(3) -.0023(2) .9253(1) .047(1)
O(3) .4066(3) -.2641(2) .9489(1) .051(1)
O(4) .4346(3) -.2790(2) .8318(1) .047(1)
H1A 1.118(1) .115(1) .882(1) .06
H1B 1.061(1) .157(1) .811(1) .06
H2A 1.226(1) .287(1) .859(1) .06
H2B 1.121(1) .293(1) .923(1) .06
H5 .803(1) .238(1) .800(1) .06
H6A .565(1) .299(1) .849(1) .06
H6B .612(1) .239(1) .916(1) .06
H7A .454(1) .125(1) .855(1) .06
H7B .556(1) .139(1) .790(1) .06
H9 .850(1) .054(1) .806(1) .06
H11A 1.011(1) -.052(1) .872(1) .06
H11B .895(1) -.050(1) .932(1) .06
H12A .865(1) -.219(1) .889(1) .06
H12B .867(1) -.175(1) .814(1) .06
H14A .493(1) -.068(1) .806(1) .06
H14B .656(1) -.066(1) .772(1) .06
H15 .654(1) -.153(1) .963(1) .06
H16A .362(1) -.123(1) .907(1) .06
H16B .396(1) -.115(1) .985(1) .06
H17A .630(1) -.323(1) .873(1) .06
H17B .645(1) -.290(1) .796(1) .06
H18A .843(1) .503(1) .917(1) .06
H18B .900(1) .398(1) .954(1) .06
H18C .725(1) .412(1) .937(1) .06
H19A .839(1) .502(1) .790(1) .06
H19B .677(1) .459(1) .812(1) .06
H19C .772(1) .397(1) .757(1) .06
H20A .915(1) .228(1) .977(1) .06
H20B .942(1) .103(1) .979(1) .06
H20C .774(1) .149(1) .974(1) .06
H22A .123(1) -.350(1) .898(1) .06
H22B .168(1) -.301(1) .827(1) .06
H22C .158(1) -.225(1) .891(1) .06
H23A .339(1) -.480(1) .866(1) .06
H23B .334(1) -.460(1) .944(1) .06
H23C .491(1) -.452(1) .905(1) .06
_cod_database_code 2005055