#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011354.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_2011354
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e415
_journal_page_last  e415
_publ_section_title
;
3,17-Dioxoandrosta-4,6-dien-11-yl acetate
;
loop_
_publ_author_name
  'Uerdingen, Marc'
  'Sch\"urmann, Markus'
  'Preut, Hans'
  'Krause, Norbert'
_chemical_formula_sum  'C20 H24 O4'
_chemical_formula_weight  328.39
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  9.7567(3)
_cell_length_b  10.3440(3)
_cell_length_c  17.0684(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1722.60(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  291.0(10)
_exptl_crystal_density_diffrn  1.266
_diffrn_ambient_temperature  291.0(10)
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  .0499(2)  -.1526(2)  -.28079(11)  .0938(6) Uani d . 1 . . O
  O2  .25114(13)  .03781(12)  .05679(8)  .0530(4) Uani d . 1 . . O
  O3  .0222(2)  .0794(2)  .33335(11)  .1062(7) Uani d . 1 . . O
  O4  .30436(16)  .24636(16)  .03861(11)  .0809(6) Uani d . 1 . . O
  C1  -.0406(2)  -.1870(2)  -.15573(15)  .0626(6) Uani d . 1 . . C
  H1  -.0783  -.2659  -.1705  .075 Uiso calc R 1 . . H
  C2  .0377(3)  -.1165(2)  -.21280(16)  .0659(7) Uani d . 1 . . C
  C3  .0980(2)  .0097(2)  -.18597(14)  .0661(7) Uani d . 1 . . C
  H3A  .0337  .0789  -.1971  .079 Uiso calc R 1 . . H
  H3B  .1812  .0267  -.2153  .079 Uiso calc R 1 . . H
  C4  .1307(2)  .0097(2)  -.09894(13)  .0550(6) Uani d . 1 . . C
  H4A  .1641  .0943  -.0836  .066 Uiso calc R 1 . . H
  H4B  .2024  -.0529  -.0884  .066 Uiso calc R 1 . . H
  C5  -.0624(2)  -.1452(2)  -.08219(14)  .0526(6) Uani d . 1 . . C
  C6  -.1586(2)  -.2105(2)  -.03095(16)  .0690(7) Uani d . 1 . . C
  H6  -.1987  -.2870  -.0481  .083 Uiso calc R 1 . . H
  C7  -.1918(2)  -.1659(2)  .03931(16)  .0664(7) Uani d . 1 . . C
  H7  -.2606  -.2074  .0674  .080 Uiso calc R 1 . . H
  C8  -.1225(2)  -.0512(2)  .07488(12)  .0495(5) Uani d . 1 . . C
  H8  -.1756  .0259  .0611  .059 Uiso calc R 1 . . H
  C9  .02192(19)  -.03745(18)  .03805(12)  .0434(5) Uani d . 1 . . C
  H9  .0695  -.1196  .0469  .052 Uiso calc R 1 . . H
  C10  .00343(19)  -.02388(18)  -.05079(12)  .0468(5) Uani d . 1 . . C
  H10  -.0624  .0464  -.0590  .056 Uiso calc R 1 . . H
  C11  .10926(19)  .0682(2)  .07661(12)  .0479(5) Uani d . 1 . . C
  H11  .0843  .1531  .0556  .057 Uiso calc R 1 . . H
  C12  .1037(2)  .0705(2)  .16567(12)  .0536(6) Uani d . 1 . . C
  H12A  .1465  .1492  .1845  .064 Uiso calc R 1 . . H
  H12B  .1554  -.0022  .1861  .064 Uiso calc R 1 . . H
  C13  -.0416(2)  .0639(2)  .19599(12)  .0516(5) Uani d . 1 . . C
  C14  -.1107(2)  -.0569(2)  .16349(12)  .0516(6) Uani d . 1 . . C
  H14  -.0491  -.1291  .1752  .062 Uiso calc R 1 . . H
  C15  -.2374(2)  -.0756(2)  .21578(14)  .0710(7) Uani d . 1 . . C
  H15A  -.2688  -.1645  .2147  .085 Uiso calc R 1 . . H
  H15B  -.3118  -.0192  .1998  .085 Uiso calc R 1 . . H
  C16  -.1831(3)  -.0385(3)  .29727(14)  .0737(7) Uani d . 1 . . C
  H16A  -.2512  .0110  .3258  .088 Uiso calc R 1 . . H
  H16B  -.1609  -.1153  .3273  .088 Uiso calc R 1 . . H
  C17  -.0565(3)  .0416(3)  .28346(16)  .0683(7) Uani d . 1 . . C
  C18  -.1217(3)  .1900(2)  .17902(14)  .0654(7) Uani d . 1 . . C
  H18A  -.2132  .1824  .1992  .098 Uiso calc R 1 . . H
  H18B  -.1253  .2043  .1235  .098 Uiso calc R 1 . . H
  H18C  -.0763  .2614  .2038  .098 Uiso calc R 1 . . H
  C19  .3388(2)  .1352(2)  .04178(13)  .0564(6) Uani d . 1 . . C
  C20  .4796(2)  .0836(3)  .02874(16)  .0764(8) Uani d . 1 . . C
  H20A  .4824  .0374  -.0200  .115 Uiso calc R 1 . . H
  H20B  .5035  .0262  .0708  .115 Uiso calc R 1 . . H
  H20C  .5437  .1540  .0271  .115 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  .1054(15)  .1174(15)  .0587(13)  .0056(13)  -.0018(11)  -.0204(12)
  O2  .0382(7)  .0515(8)  .0695(10)  -.0067(8)  .0041(7)  .0025(8)
  O3  .1049(15)  .157(2)  .0567(12)  -.0196(15)  -.0039(12)  -.0003(13)
  O4  .0693(11)  .0572(11)  .1162(16)  -.0161(9)  -.0030(11)  .0193(11)
  C1  .0621(14)  .0562(14)  .0695(17)  .0016(12)  -.0059(14)  -.0153(14)
  C2  .0632(16)  .0779(17)  .0567(18)  .0220(14)  -.0069(15)  -.0073(15)
  C3  .0649(14)  .0786(18)  .0549(16)  .0060(14)  .0054(12)  .0034(12)
  C4  .0528(13)  .0560(13)  .0563(15)  .0011(11)  .0018(11)  .0000(10)
  C5  .0441(13)  .0488(12)  .0648(16)  .0038(11)  -.0064(12)  -.0020(12)
  C6  .0671(16)  .0586(14)  .081(2)  -.0195(14)  -.0009(16)  -.0100(14)
  C7  .0533(13)  .0662(16)  .0799(19)  -.0216(12)  .0087(14)  -.0007(15)
  C8  .0419(11)  .0459(12)  .0607(15)  -.0023(11)  .0023(10)  .0033(11)
  C9  .0393(10)  .0369(10)  .0539(13)  .0014(9)  -.0002(10)  .0012(10)
  C10  .0401(11)  .0449(11)  .0556(14)  -.0001(10)  -.0033(10)  -.0002(11)
  C11  .0377(11)  .0471(12)  .0588(15)  -.0001(11)  .0022(10)  .0024(11)
  C12  .0516(13)  .0542(13)  .0551(15)  -.0021(12)  -.0011(11)  -.0004(12)
  C13  .0507(12)  .0525(13)  .0517(14)  .0001(11)  .0041(11)  .0010(11)
  C14  .0466(12)  .0504(13)  .0577(15)  .0002(11)  .0077(11)  .0083(12)
  C15  .0634(15)  .0712(15)  .0785(19)  -.0028(14)  .0195(14)  .0089(14)
  C16  .0759(16)  .0771(16)  .0679(18)  .0111(15)  .0234(14)  .0096(15)
  C17  .0724(16)  .0751(16)  .0573(17)  .0046(15)  .0036(14)  .0012(15)
  C18  .0702(15)  .0536(13)  .0724(17)  .0095(12)  .0083(13)  -.0008(12)
  C19  .0506(13)  .0657(16)  .0527(15)  -.0149(13)  -.0002(12)  .0069(13)
  C20  .0461(13)  .1017(19)  .0815(18)  -.0121(15)  .0094(12)  .0049(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 C2 . 1.225(3) ?
  O2 C19 . 1.346(2) ?
  O2 C11 . 1.459(2) ?
  O3 C17 . 1.211(3) ?
  O4 C19 . 1.200(3) ?
  C1 C5 . 1.344(3) ?
  C1 C2 . 1.437(3) ?
  C1 H1 .  .9300 ?
  C2 C3 . 1.504(3) ?
  C3 C4 . 1.519(3) ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 C10 . 1.529(3) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C6 . 1.449(3) ?
  C5 C10 . 1.508(3) ?
  C6 C7 . 1.325(3) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.494(3) ?
  C7 H7 .  .9300 ?
  C8 C14 . 1.518(3) ?
  C8 C9 . 1.549(3) ?
  C8 H8 .  .9800 ?
  C9 C10 . 1.534(3) ?
  C9 C11 . 1.534(3) ?
  C9 H9 .  .9800 ?
  C10 H10 .  .9800 ?
  C11 C12 . 1.521(3) ?
  C11 H11 .  .9800 ?
  C12 C13 . 1.511(3) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C17 . 1.518(3) ?
  C13 C18 . 1.548(3) ?
  C13 C14 . 1.524(3) ?
  C14 C15 . 1.537(3) ?
  C14 H14 .  .9800 ?
  C15 C16 . 1.537(3) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C17 . 1.506(4) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 C20 . 1.491(3) ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C20 H20C .  .9600 ?
_cod_database_code 2011354