#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200683.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_2200683
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1187
_journal_page_last  o1188
_publ_section_title
;
3\b-Ac\'etoxy nor-31-lanost\`ene-7,11-dione
;
loop_
_publ_author_name
  'Daoubi, M.'
  'Benharref, A.'
  'Pierrot, M.'
_chemical_formula_moiety  'C31 H48 O4'
_chemical_formula_sum  'C31 H48 O4'
_chemical_formula_iupac  'C31 H48 O4'
_chemical_formula_weight  484.70
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  11.5140(6)
_cell_length_b  11.2070(4)
_cell_length_c  11.8480(6)
_cell_angle_alpha  90.0
_cell_angle_beta  109.341(2)
_cell_angle_gamma  90.0
_cell_volume  1442.55(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.116
_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
  O1 1.0906(3)  .7847(3)  .1649(2)  .0838(9) Uani d . 1 . . O
  O2  .6710(2)  .6292(4)  .3021(2)  .0943(11) Uani d . 1 . . O
  O3 1.1542(3)  .7216(2)  .7831(2)  .0643(6) Uani d . 1 . . O
  O4 1.1637(3)  .5310(3)  .8389(2)  .0883(9) Uani d . 1 . . O
  C1  .8927(3)  .6350(3)  .5043(3)  .0567(8) Uani d . 1 . . C
  H1A  .8051  .6275  .4903  .068 Uiso calc R 1 . . H
  H1B  .9230  .5575  .4903  .068 Uiso calc R 1 . . H
  C2  .9574(3)  .6711(3)  .6344(3)  .0607(8) Uani d . 1 . . C
  H2A  .9221  .7449  .6510  .073 Uiso calc R 1 . . H
  H2B  .9446  .6099  .6870  .073 Uiso calc R 1 . . H
  C3 1.0934(3)  .6877(3)  .6588(3)  .0543(7) Uani d . 1 . . C
  H3 1.1283  .6120  .6439  .065 Uiso calc R 1 . . H
  C4 1.1190(3)  .7828(3)  .5793(3)  .0527(7) Uani d . 1 . . C
  H4 1.0825  .8580  .5931  .063 Uiso calc R 1 . . H
  C5 1.0540(3)  .7440(3)  .4486(3)  .0486(7) Uani d . 1 . . C
  H5 1.0881  .6656  .4405  .058 Uiso calc R 1 . . H
  C6 1.0807(3)  .8241(3)  .3561(3)  .0595(8) Uani d . 1 . . C
  H6A 1.0404  .9006  .3536  .071 Uiso calc R 1 . . H
  H6B 1.1686  .8382  .3791  .071 Uiso calc R 1 . . H
  C7 1.0360(3)  .7680(3)  .2351(3)  .0525(7) Uani d . 1 . . C
  C8  .9234(3)  .6910(3)  .2047(2)  .0454(6) Uani d . 1 . . C
  C9  .8652(3)  .6749(3)  .2868(3)  .0469(6) Uani d . 1 . . C
  C10  .9131(3)  .7257(3)  .4145(3)  .0475(6) Uani d . 1 . . C
  C11  .7423(3)  .6138(3)  .2473(3)  .0603(8) Uani d . 1 . . C
  C12  .7044(3)  .5411(4)  .1342(3)  .0619(8) Uani d . 1 . . C
  H12A  .6163  .5276  .1072  .074 Uiso calc R 1 . . H
  H12B  .7454  .4642  .1489  .074 Uiso calc R 1 . . H
  C13  .7400(3)  .6087(3)  .0380(3)  .0477(6) Uani d . 1 . . C
  C14  .8822(3)  .6256(3)  .0855(2)  .0463(6) Uani d . 1 . . C
  C15  .9022(3)  .6821(4)  -.0254(3)  .0639(9) Uani d . 1 . . C
  H15A  .8815  .7663  -.0315  .077 Uiso calc R 1 . . H
  H15B  .9868  .6728  -.0227  .077 Uiso calc R 1 . . H
  C16  .8144(3)  .6120(4)  -.1294(3)  .0624(9) Uani d . 1 . . C
  H16A  .8600  .5543  -.1593  .075 Uiso calc R 1 . . H
  H16B  .7721  .6657  -.1941  .075 Uiso calc R 1 . . H
  C17  .7199(3)  .5468(3)  -.0830(2)  .0512(7) Uani d . 1 . . C
  H17  .7471  .4639  -.0664  .061 Uiso calc R 1 . . H
  C18  .6737(3)  .7306(3)  .0176(3)  .0654(9) Uani d . 1 . . C
  H18A  .6873  .7704  -.0487  .098 Uiso calc R 1 . . H
  H18B  .7056  .7786  .0883  .098 Uiso calc R 1 . . H
  H18C  .5871  .7185  .0006  .098 Uiso calc R 1 . . H
  C19  .8430(4)  .8417(3)  .4169(3)  .0685(9) Uani d . 1 . . C
  H19A  .8759  .8780  .4944  .103 Uiso calc R 1 . . H
  H19B  .7574  .8240  .4006  .103 Uiso calc R 1 . . H
  H19C  .8518  .8955  .3572  .103 Uiso calc R 1 . . H
  C20  .5900(3)  .5448(4)  -.1771(3)  .0639(9) Uani d . 1 . . C
  H20  .5627  .6276  -.1951  .077 Uiso calc R 1 . . H
  C21  .4967(4)  .4809(6)  -.1320(4)  .1006(17) Uani d . 1 . . C
  H21A  .4861  .5250  -.0667  .151 Uiso calc R 1 . . H
  H21B  .5261  .4022  -.1054  .151 Uiso calc R 1 . . H
  H21C  .4193  .4754  -.1957  .151 Uiso calc R 1 . . H
  C22  .5919(4)  .4870(4)  -.2920(3)  .0755(10) Uani d . 1 . . C
  H22A  .5971  .4012  -.2809  .091 Uiso calc R 1 . . H
  H22B  .6655  .5127  -.3078  .091 Uiso calc R 1 . . H
  C23  .4808(4)  .5155(5)  -.4004(3)  .0870(13) Uani d . 1 . . C
  H23A  .4077  .4859  -.3861  .104 Uiso calc R 1 . . H
  H23B  .4730  .6016  -.4085  .104 Uiso calc R 1 . . H
  C24  .4839(5)  .4656(5)  -.5146(4)  .0999(15) Uani d . 1 . . C
  H24A  .4943  .3798  -.5059  .120 Uiso calc R 1 . . H
  H24B  .5553  .4973  -.5305  .120 Uiso calc R 1 . . H
  C25  .3706(6)  .4912(7)  -.6216(4)  .1123(19) Uani d . 1 . . C
  H25  .2963  .4693  -.6036  .135 Uiso calc R 1 . . H
  C26  .3784(10)  .4181(9)  -.7295(6)  .217(6) Uani d . 1 . . C
  H26A  .3547  .3371  -.7224  .260 Uiso calc R 1 . . H
  H26B  .4612  .4198  -.7308  .260 Uiso calc R 1 . . H
  H26C  .3240  .4520  -.8022  .260 Uiso calc R 1 . . H
  C27  .3648(7)  .6215(7)  -.6579(5)  .139(3) Uani d . 1 . . C
  H27A  .2880  .6370  -.7199  .167 Uiso calc R 1 . . H
  H27B  .4315  .6392  -.6868  .167 Uiso calc R 1 . . H
  H27C  .3712  .6709  -.5898  .167 Uiso calc R 1 . . H
  C28  .9560(3)  .5076(3)  .1104(3)  .0662(9) Uani d . 1 . . C
  H28A  .9372  .4624  .0377  .079 Uiso calc R 1 . . H
  H28B  .9342  .4621  .1690  .079 Uiso calc R 1 . . H
  H28C 1.0425  .5250  .1399  .079 Uiso calc R 1 . . H
  C29 1.2568(4)  .8017(4)  .6074(3)  .0749(10) Uani d . 1 . . C
  H29A 1.2703  .8713  .5661  .090 Uiso calc R 1 . . H
  H29B 1.2916  .7332  .5818  .090 Uiso calc R 1 . . H
  H29C 1.2953  .8125  .6920  .090 Uiso calc R 1 . . H
  C30 1.1867(3)  .6334(4)  .8633(3)  .0629(8) Uani d . 1 . . C
  C31 1.2561(4)  .6798(5)  .9849(3)  .0827(12) Uani d . 1 . . C
  H31A 1.2613  .7652  .9820  .124 Uiso calc PR  .26 A 1 H
  H31B 1.3375  .6465 1.0114  .124 Uiso calc PR  .26 A 1 H
  H31C 1.2141  .6577 1.0395  .124 Uiso calc PR  .26 A 1 H
  H31D 1.2816  .6147 1.0409  .124 Uiso d PR  .74 A 2 H
  H31E 1.2047  .7333 1.0114  .124 Uiso d PR  .74 A 2 H
  H31F 1.3281  .7226  .9827  .124 Uiso d PR  .74 A 2 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  .0814(16)  .125(2)  .0592(14)  -.0405(17)  .0418(12)  -.0114(15)
  O2  .0695(15)  .157(3)  .0735(16)  -.0250(19)  .0468(13)  -.0203(19)
  O3  .0958(17)  .0517(13)  .0463(12)  .0027(12)  .0248(11)  -.0066(10)
  O4  .127(2)  .0659(18)  .0645(15)  .0083(16)  .0214(15)  .0121(14)
  C1  .0746(19)  .0541(17)  .0509(16)  -.0086(15)  .0337(15)  .0015(14)
  C2  .090(2)  .0528(18)  .0513(17)  -.0069(16)  .0401(17)  .0010(14)
  C3  .082(2)  .0422(15)  .0427(15)  .0048(14)  .0266(14)  -.0045(12)
  C4  .0685(18)  .0446(16)  .0513(16)  -.0039(13)  .0284(14)  -.0062(12)
  C5  .0663(17)  .0407(15)  .0460(15)  -.0023(13)  .0283(13)  -.0015(11)
  C6  .075(2)  .0578(19)  .0547(18)  -.0194(16)  .0340(15)  -.0026(14)
  C7  .0605(17)  .0547(17)  .0503(16)  -.0051(13)  .0289(14)  .0060(13)
  C8  .0511(14)  .0450(15)  .0460(14)  .0030(12)  .0240(12)  .0057(12)
  C9  .0542(15)  .0453(15)  .0478(15)  .0023(12)  .0256(12)  .0045(12)
  C10  .0601(16)  .0432(15)  .0482(16)  .0007(12)  .0301(13)  .0037(12)
  C11  .0611(17)  .075(2)  .0530(17)  -.0074(16)  .0304(14)  .0061(16)
  C12  .0642(18)  .075(2)  .0517(17)  -.0161(17)  .0268(14)  .0019(16)
  C13  .0483(14)  .0535(17)  .0461(15)  .0018(12)  .0219(12)  .0070(12)
  C14  .0479(13)  .0521(16)  .0441(14)  -.0005(12)  .0221(11)  .0024(12)
  C15  .0642(18)  .089(2)  .0456(16)  -.0126(18)  .0272(14)  .0039(16)
  C16  .0631(18)  .086(2)  .0429(16)  -.0036(17)  .0243(13)  .0039(16)
  C17  .0507(15)  .0595(18)  .0452(15)  .0040(13)  .0181(12)  .0056(13)
  C18  .0642(18)  .068(2)  .064(2)  .0167(17)  .0203(16)  .0040(16)
  C19  .084(2)  .060(2)  .070(2)  .0135(18)  .0368(19)  -.0005(17)
  C20  .0542(17)  .082(2)  .0528(17)  .0026(16)  .0138(14)  .0035(17)
  C21  .069(2)  .157(5)  .075(3)  -.035(3)  .022(2)  -.007(3)
  C22  .071(2)  .093(3)  .056(2)  .006(2)  .0126(16)  -.006(2)
  C23  .066(2)  .118(4)  .068(2)  .001(2)  .0102(18)  -.008(3)
  C24  .109(3)  .110(4)  .062(2)  .024(3)  .005(2)  -.005(2)
  C25  .111(4)  .140(5)  .069(3)  -.022(4)  .008(3)  -.008(3)
  C26  .290(13)  .162(8)  .109(5)  .069(8)  -.054(6)  -.069(6)
  C27  .162(6)  .153(6)  .085(4)  .065(5)  .017(4)  -.001(4)
  C28  .0626(18)  .067(2)  .064(2)  .0157(16)  .0149(15)  -.0065(17)
  C29  .075(2)  .096(3)  .056(2)  -.016(2)  .0245(17)  -.016(2)
  C30  .078(2)  .062(2)  .0520(18)  .0083(17)  .0255(16)  -.0006(16)
  C31  .087(3)  .103(3)  .058(2)  .006(2)  .0230(19)  -.002(2)
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 C7 . 1.212(4) ?
  O2 C11 . 1.216(4) ?
  O3 C30 . 1.336(4) ?
  O3 C3 . 1.456(4) ?
  O4 C30 . 1.192(5) ?
  C1 C2 . 1.529(4) ?
  C1 C10 . 1.545(4) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.507(5) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 C4 . 1.515(4) ?
  C3 H3 .  .9800 ?
  C4 C29 . 1.524(5) ?
  C4 C5 . 1.542(4) ?
  C4 H4 .  .9800 ?
  C5 C6 . 1.525(4) ?
  C5 C10 . 1.550(4) ?
  C5 H5 .  .9800 ?
  C6 C7 . 1.492(4) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 C8 . 1.499(4) ?
  C8 C9 . 1.363(4) ?
  C8 C14 . 1.520(4) ?
  C9 C11 . 1.501(4) ?
  C9 C10 . 1.538(4) ?
  C10 C19 . 1.535(4) ?
  C11 C12 . 1.505(5) ?
  C12 C13 . 1.533(4) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C17 . 1.540(4) ?
  C13 C18 . 1.543(5) ?
  C13 C14 . 1.557(4) ?
  C14 C15 . 1.543(4) ?
  C14 C28 . 1.547(5) ?
  C15 C16 . 1.528(5) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C17 . 1.555(4) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C17 C20 . 1.541(4) ?
  C17 H17 .  .9800 ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 C22 . 1.515(5) ?
  C20 C21 . 1.527(6) ?
  C20 H20 .  .9800 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 C23 . 1.517(5) ?
  C22 H22A .  .9700 ?
  C22 H22B .  .9700 ?
  C23 C24 . 1.476(7) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C24 C25 . 1.515(7) ?
  C24 H24A .  .9700 ?
  C24 H24B .  .9700 ?
  C25 C27 . 1.518(10) ?
  C25 C26 . 1.544(9) ?
  C25 H25 .  .9800 ?
  C26 H26A .  .9600 ?
  C26 H26B .  .9600 ?
  C26 H26C .  .9600 ?
  C27 H27A .  .9600 ?
  C27 H27B .  .9600 ?
  C27 H27C .  .9600 ?
  C28 H28A .  .9600 ?
  C28 H28B .  .9600 ?
  C28 H28C .  .9600 ?
  C29 H29A .  .9600 ?
  C29 H29B .  .9600 ?
  C29 H29C .  .9600 ?
  C30 C31 . 1.490(5) ?
  C31 H31A .  .9600 ?
  C31 H31B .  .9600 ?
  C31 H31C .  .9600 ?
  C31 H31D .  .9649 ?
  C31 H31E .  .9648 ?
  C31 H31F .  .9648 ?