#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008471.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_2008471
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  787
_journal_page_last  789
_publ_section_title
;
Androst-4-ene-3,6,17-trione
;
loop_
_publ_author_name
  'Addlagatta Anthony'
  "Mariusz Jask\'olski"
  'Ashwini Nangia'
_chemical_name_common  'androst-4-ene-3,6,17-trione'
_chemical_formula_moiety  'C19 H24 O3'
_chemical_formula_sum  'C19 H24 O3'
_chemical_formula_weight  300.38
_chemical_melting_point  '495 K'
_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  7.2842(6)
_cell_length_b  13.4500(10)
_cell_length_c  16.503(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1616.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.234
_diffrn_ambient_temperature  293(2)
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
  C1  -.4059(3)  -.2769(2)  -.69328(16)  .0578(6) Uani d . 1 . . C
  H11  -.4757  -.3318  -.7157  .060 Uiso calc R 1 . . H
  H12  -.4601  -.2598  -.6414  .049 Uiso calc R 1 . . H
  C2  -.4237(4)  -.18809(19)  -.74971(16)  .0650(7) Uani d . 1 . . C
  H21  -.3953  -.2090  -.8046  .076 Uiso calc R 1 . . H
  H22  -.5498  -.1649  -.7490  .084 Uiso calc R 1 . . H
  C3  -.2990(5)  -.10347(19)  -.72666(16)  .0661(7) Uani d . 1 . . C
  O3  -.3292(4)  -.01776(14)  -.74626(15)  .1024(9) Uani d . 1 . . O
  C4  -.1338(4)  -.12864(18)  -.68187(15)  .0565(6) Uani d . 1 . . C
  H41  -.0550  -.0773  -.6671  .082 Uiso calc R 1 . . H
  C5  -.0887(3)  -.22118(17)  -.66066(13)  .0470(5) Uani d . 1 . . C
  C6  .0889(3)  -.23415(17)  -.61567(16)  .0540(6) Uani d . 1 . . C
  O6  .2111(3)  -.17302(14)  -.62107(15)  .0821(6) Uani d . 1 . . O
  C7  .1083(4)  -.32178(17)  -.56080(17)  .0599(7) Uani d . 1 . . C
  H71  .0703  -.3022  -.5068  .084 Uiso calc R 1 . . H
  H72  .2371  -.3397  -.5580  .056 Uiso calc R 1 . . H
  C8  -.0016(3)  -.41398(15)  -.58566(14)  .0421(5) Uani d . 1 . . C
  H81  .0548  -.4437  -.6338  .032 Uiso calc R 1 . . H
  C9  -.2003(3)  -.38372(16)  -.60556(13)  .0434(5) Uani d . 1 . . C
  H91  -.2452  -.3460  -.5587  .065 Uiso calc R 1 . . H
  C10  -.2070(3)  -.31163(16)  -.67901(13)  .0452(5) Uani d . 1 . . C
  C11  -.3301(3)  -.47317(18)  -.61532(17)  .0582(6) Uani d . 1 . . C
  H111  -.4555  -.4490  -.6175  .076 Uiso calc R 1 . . H
  H112  -.3040  -.5054  -.6666  .095 Uiso calc R 1 . . H
  C12  -.3155(3)  -.55029(19)  -.54766(17)  .0588(7) Uani d . 1 . . C
  H121  -.3604  -.5222  -.4973  .081 Uiso calc R 1 . . H
  H122  -.3902  -.6078  -.5608  .062 Uiso calc R 1 . . H
  C13  -.1163(3)  -.58170(16)  -.53773(14)  .0458(5) Uani d . 1 . . C
  C14  -.0015(3)  -.48960(16)  -.51749(13)  .0445(5) Uani d . 1 . . C
  H141  -.0607  -.4576  -.4710  .048 Uiso calc R 1 . . H
  C15  .1803(4)  -.53243(19)  -.48662(18)  .0611(7) Uani d . 1 . . C
  H151  .2475  -.4838  -.4549  .070 Uiso calc R 1 . . H
  H152  .2568  -.5549  -.5311  .061 Uiso calc R 1 . . H
  C16  .1171(5)  -.6201(2)  -.43387(17)  .0713(8) Uani d . 1 . . C
  H161  .2015  -.6755  -.4387  .109 Uiso calc R 1 . . H
  H162  .1097  -.6005  -.3774  .098 Uiso calc R 1 . . H
  C17  -.0711(4)  -.64792(19)  -.46615(15)  .0566(6) Uani d . 1 . . C
  O17  -.1665(4)  -.71428(15)  -.43982(12)  .0810(6) Uani d . 1 . . O
  C18  -.0474(4)  -.63870(18)  -.61228(15)  .0580(6) Uani d . 1 . . C
  H181  .0760  -.6610  -.6029  .101 Uiso calc R 1 . . H
  H182  -.0496  -.5957  -.6587  .096 Uiso calc R 1 . . H
  H183  -.1253  -.6950  -.6219  .093 Uiso calc R 1 . . H
  C19  -.1294(4)  -.36021(18)  -.75663(14)  .0595(7) Uani d . 1 . . C
  H191  -.0024  -.3766  -.7485  .094 Uiso calc R 1 . . H
  H192  -.1403  -.3146  -.8011  .070 Uiso calc R 1 . . H
  H193  -.1972  -.4196  -.7685  .085 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
  C1  .0548(14)  .0620(15)  .0566(14)  .0088(13)  -.0081(12)  .0053(13)
  C2  .0730(16)  .0667(15)  .0552(14)  .0179(14)  -.0122(13)  .0067(13)
  C3  .093(2)  .0544(14)  .0511(14)  .0201(15)  .0013(14)  .0021(12)
  O3  .142(2)  .0569(11)  .1086(18)  .0222(14)  -.0377(17)  .0131(12)
  C4  .0722(16)  .0449(12)  .0525(14)  .0046(13)  .0027(12)  .0025(12)
  C5  .0559(13)  .0440(11)  .0412(12)  .0025(11)  .0068(10)  -.0016(10)
  C6  .0512(12)  .0429(11)  .0677(15)  -.0037(11)  .0022(12)  -.0038(12)
  O6  .0645(11)  .0601(10)  .1218(17)  -.0177(10)  -.0025(12)  .0157(12)
  C7  .0543(13)  .0502(13)  .0751(17)  -.0072(11)  -.0169(13)  .0038(13)
  C8  .0404(10)  .0399(10)  .0460(11)  -.0004(10)  -.0015(9)  -.0007(9)
  C9  .0415(11)  .0445(11)  .0442(11)  .0023(10)  -.0001(9)  .0001(10)
  C10  .0511(12)  .0442(11)  .0401(11)  .0031(10)  -.0019(9)  -.0014(10)
  C11  .0426(11)  .0599(14)  .0723(16)  -.0073(11)  -.0114(12)  .0152(13)
  C12  .0503(13)  .0573(13)  .0688(17)  -.0082(11)  .0040(12)  .0133(13)
  C13  .0505(12)  .0438(11)  .0431(12)  -.0005(10)  .0017(10)  .0031(10)
  C14  .0458(11)  .0441(11)  .0435(11)  .0031(10)  -.0019(9)  -.0016(10)
  C15  .0552(14)  .0573(13)  .0708(16)  .0035(12)  -.0191(12)  .0045(13)
  C16  .092(2)  .0598(15)  .0622(16)  .0106(16)  -.0192(15)  .0083(14)
  C17  .0765(16)  .0491(13)  .0441(12)  .0059(13)  .0072(12)  .0020(11)
  O17  .1068(16)  .0722(12)  .0640(11)  -.0166(12)  .0086(11)  .0245(10)
  C18  .0766(17)  .0492(12)  .0481(13)  -.0053(13)  .0041(12)  -.0052(11)
  C19  .0816(18)  .0532(13)  .0438(13)  .0055(14)  .0011(12)  -.0014(11)
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
  C1 C2 . 1.520(3) ?
  C1 C10 . 1.540(3) ?
  C1 H11 .  .9700 ?
  C1 H12 .  .9700 ?
  C2 C3 . 1.505(4) ?
  C2 H21 .  .9700 ?
  C2 H22 .  .9700 ?
  C3 O3 . 1.217(3) ?
  C3 C4 . 1.452(4) ?
  C4 C5 . 1.334(3) ?
  C4 H41 .  .9300 ?
  C5 C6 . 1.502(3) ?
  C5 C10 . 1.521(3) ?
  C6 O6 . 1.215(3) ?
  C6 C7 . 1.493(3) ?
  C7 C8 . 1.532(3) ?
  C7 H71 .  .9700 ?
  C7 H72 .  .9700 ?
  C8 C14 . 1.517(3) ?
  C8 C9 . 1.539(3) ?
  C8 H81 .  .9800 ?
  C9 C11 . 1.539(3) ?
  C9 C10 . 1.553(3) ?
  C9 H91 .  .9800 ?
  C10 C19 . 1.545(3) ?
  C11 C12 . 1.528(3) ?
  C11 H111 .  .9700 ?
  C11 H112 .  .9700 ?
  C12 C13 . 1.520(3) ?
  C12 H121 .  .9700 ?
  C12 H122 .  .9700 ?
  C13 C17 . 1.516(3) ?
  C13 C14 . 1.532(3) ?
  C13 C18 . 1.534(3) ?
  C14 C15 . 1.531(3) ?
  C14 H141 .  .9800 ?
  C15 C16 . 1.536(4) ?
  C15 H151 .  .9700 ?
  C15 H152 .  .9700 ?
  C16 C17 . 1.518(4) ?
  C16 H161 .  .9700 ?
  C16 H162 .  .9700 ?
  C17 O17 . 1.212(3) ?
  C18 H181 .  .9600 ?
  C18 H182 .  .9600 ?
  C18 H183 .  .9600 ?
  C19 H191 .  .9600 ?
  C19 H192 .  .9600 ?
  C19 H193 .  .9600 ?