#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009028.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_2009028
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1730
_journal_page_last  1733
_publ_section_title
;
Triterpenoide. XVI. 2-Formylderivate des Oleanons\"aure-methylesters
und Allo-betulons
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Gzella, Andrzej'
_chemical_formula_moiety  'C31 H48 O3'
_chemical_formula_sum  'C31 H48 O3'
_chemical_formula_weight  468.69
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.6351(8)
_cell_length_b  12.7178(10)
_cell_length_c  15.6807(14)
_cell_angle_alpha  90.000(7)
_cell_angle_beta  95.000(9)
_cell_angle_gamma  90.000(9)
_cell_volume  1318.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.181
_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  .9275(2)  .17668(14) 1.51182(10)  .0733(4) Uani d . 1 . . O
  O2  .7278(3)  .33262(17) 1.55275(9)  .0869(5) Uani d . 1 . . O
  H2A  .836(5)  .266(3) 1.549(2)  .112(10) Uiso d . 1 . . H
  O3  -.0528(2)  .34512(12)  .87236(8)  .0600(4) Uani d . 1 . . O
  C1  .6377(3)  .28109(13) 1.31804(10)  .0428(3) Uani d . 1 . . C
  H1A  .6162  .2108 1.2950  .051 Uiso calc . 1 . . H
  H1B  .7399  .3146 1.2867  .051 Uiso calc . 1 . . H
  C2  .7165(3)  .27265(14) 1.41090(10)  .0462(4) Uani d . 1 . . C
  C3  .6600(3)  .34253(18) 1.47151(11)  .0572(4) Uani d . 1 . . C
  C4  .5217(4)  .43458(17) 1.45272(11)  .0615(5) Uani d . 1 . . C
  C5  .4720(3)  .44721(14) 1.35437(11)  .0473(4) Uani d . 1 . . C
  H5A  .5934  .4789 1.3339  .057 Uiso calc . 1 . . H
  C6  .3041(4)  .52608(17) 1.33153(12)  .0643(5) Uani d . 1 . . C
  H6A  .3279  .5891 1.3658  .077 Uiso calc . 1 . . H
  H6B  .1754  .4964 1.3442  .077 Uiso calc . 1 . . H
  C7  .2963(3)  .55413(14) 1.23696(12)  .0584(5) Uani d . 1 . . C
  H7A  .4245  .5853 1.2253  .070 Uiso calc . 1 . . H
  H7B  .1917  .6065 1.2242  .070 Uiso calc . 1 . . H
  C8  .2539(2)  .45942(12) 1.17771(10)  .0399(3) Uani d . 1 . . C
  C9  .4121(2)  .37261(11) 1.20533(9)  .0348(3) Uani d . 1 . . C
  H9A  .5424  .4028 1.1931  .042 Uiso calc . 1 . . H
  C10  .4401(2)  .34329(12) 1.30297(9)  .0376(3) Uani d . 1 . . C
  C11  .3848(3)  .27726(12) 1.14628(10)  .0479(4) Uani d . 1 . . C
  H11A  .4891  .2259 1.1628  .057 Uiso calc . 1 . . H
  H11B  .2547  .2450 1.1530  .057 Uiso calc . 1 . . H
  C12  .3963(3)  .30693(12) 1.05255(10)  .0482(4) Uani d . 1 . . C
  H12A  .5324  .3304 1.0444  .058 Uiso calc . 1 . . H
  H12B  .3684  .2452 1.0172  .058 Uiso calc . 1 . . H
  C13  .2473(2)  .39327(12) 1.02361(10)  .0375(3) Uani d . 1 . . C
  H13A  .1117  .3661 1.0310  .045 Uiso calc . 1 . . H
  C14  .2775(2)  .49199(12) 1.08116(10)  .0374(3) Uani d . 1 . . C
  C15  .1185(3)  .57516(14) 1.05050(12)  .0515(4) Uani d . 1 . . C
  H15A  -.0149  .5488 1.0600  .062 Uiso calc . 1 . . H
  H15B  .1417  .6382 1.0847  .062 Uiso calc . 1 . . H
  C16  .1224(3)  .60382(14)  .95612(13)  .0549(4) Uani d . 1 . . C
  H16A  .0088  .6497  .9397  .066 Uiso calc . 1 . . H
  H16B  .2455  .6427  .9488  .066 Uiso calc . 1 . . H
  C17  .1127(3)  .50916(13)  .89686(11)  .0458(4) Uani d . 1 . . C
  C18  .2534(2)  .41848(12)  .92770(10)  .0387(3) Uani d . 1 . . C
  H18A  .3924  .4336  .9149  .046 Uiso calc . 1 . . H
  C19  .1627(3)  .33243(14)  .86869(10)  .0455(4) Uani d . 1 . . C
  H19A  .2053  .2632  .8910  .055 Uiso calc . 1 . . H
  C20  .2173(3)  .34427(15)  .77534(10)  .0491(4) Uani d . 1 . . C
  C21  .1317(3)  .45085(17)  .74192(12)  .0576(5) Uani d . 1 . . C
  H21A  .1946  .4693  .6904  .069 Uiso calc . 1 . . H
  H21B  -.0124  .4433  .7266  .069 Uiso calc . 1 . . H
  C22  .1655(3)  .53989(15)  .80635(12)  .0550(4) Uani d . 1 . . C
  H22A  .0833  .5996  .7866  .066 Uiso calc . 1 . . H
  H22B  .3062  .5614  .8091  .066 Uiso calc . 1 . . H
  C23  .6361(6)  .5340(2) 1.48603(17)  .0974(10) Uani d . 1 . . C
  H23A  .5490  .5940 1.4777  .117 Uiso calc R 1 . . H
  H23B  .7536  .5438 1.4552  .117 Uiso calc R 1 . . H
  H23C  .6770  .5259 1.5459  .117 Uiso calc R 1 . . H
  C24  .3350(5)  .4208(2) 1.50363(14)  .0852(8) Uani d . 1 . . C
  H24A  .2435  .4784 1.4915  .102 Uiso calc R 1 . . H
  H24B  .3770  .4194 1.5638  .102 Uiso calc R 1 . . H
  H24C  .2682  .3560 1.4873  .102 Uiso calc R 1 . . H
  C25  .2706(3)  .27412(16) 1.33302(12)  .0552(4) Uani d . 1 . . C
  H25A  .1550  .3170 1.3417  .066 Uiso calc R 1 . . H
  H25B  .3170  .2403 1.3858  .066 Uiso calc R 1 . . H
  H25C  .2335  .2218 1.2904  .066 Uiso calc R 1 . . H
  C26  .0367(3)  .4219(2) 1.18717(13)  .0636(5) Uani d . 1 . . C
  H26A  .0057  .3635 1.1496  .076 Uiso calc R 1 . . H
  H26B  -.0562  .4783 1.1726  .076 Uiso calc R 1 . . H
  H26C  .0249  .4007 1.2453  .076 Uiso calc R 1 . . H
  C27  .4867(3)  .54146(13) 1.07152(11)  .0461(4) Uani d . 1 . . C
  H27A  .5904  .4974 1.0990  .055 Uiso calc R 1 . . H
  H27B  .4931  .6097 1.0977  .055 Uiso calc R 1 . . H
  H27C  .5068  .5480 1.0119  .055 Uiso calc R 1 . . H
  C28  -.0907(3)  .45287(18)  .89080(14)  .0606(5) Uani d . 1 . . C
  H28A  -.1524  .4589  .9444  .073 Uiso calc . 1 . . H
  H28B  -.1815  .4835  .8457  .073 Uiso calc . 1 . . H
  C29  .4457(3)  .3389(2)  .77105(12)  .0614(5) Uani d . 1 . . C
  H29A  .5051  .4052  .7884  .074 Uiso calc R 1 . . H
  H29B  .4748  .3235  .7135  .074 Uiso calc R 1 . . H
  H29C  .5009  .2845  .8086  .074 Uiso calc R 1 . . H
  C30  .1193(4)  .25595(19)  .72135(13)  .0703(6) Uani d . 1 . . C
  H30A  -.0234  .2548  .7275  .084 Uiso calc R 1 . . H
  H30B  .1780  .1900  .7401  .084 Uiso calc R 1 . . H
  H30C  .1413  .2672  .6623  .084 Uiso calc R 1 . . H
  C31  .8512(3)  .19112(17) 1.43709(12)  .0550(4) Uani d . 1 . . C
  H31A  .897(3)  .1392(18) 1.3946(15)  .060(6) Uiso d . 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  .0765(11)  .0862(10)  .0535(8)  .0053(8)  -.0144(7)  .0133(7)
  O2  .1172(14)  .1027(13)  .0374(7)  .0195(12)  -.0129(7)  -.0085(8)
  O3  .0481(7)  .0712(9)  .0593(8)  -.0220(6)  -.0037(6)  .0084(6)
  C1  .0461(9)  .0485(8)  .0340(7)  .0040(7)  .0043(6)  .0008(6)
  C2  .0470(9)  .0537(9)  .0377(8)  -.0066(7)  .0017(7)  .0029(7)
  C3  .0671(12)  .0676(11)  .0360(8)  -.0047(9)  -.0011(8)  -.0031(8)
  C4  .0825(14)  .0634(11)  .0386(9)  .0066(10)  .0062(9)  -.0125(8)
  C5  .0572(10)  .0450(8)  .0403(8)  .0009(7)  .0086(7)  -.0059(7)
  C6  .0846(15)  .0615(11)  .0479(10)  .0237(10)  .0119(10)  -.0096(8)
  C7  .0790(14)  .0465(9)  .0504(10)  .0214(9)  .0098(9)  -.0047(7)
  C8  .0360(8)  .0426(8)  .0420(8)  .0067(6)  .0078(6)  .0035(6)
  C9  .0344(7)  .0351(7)  .0354(7)  .0001(5)  .0055(6)  .0005(5)
  C10  .0373(8)  .0421(7)  .0340(7)  -.0033(6)  .0065(6)  -.0005(6)
  C11  .0690(12)  .0359(7)  .0366(8)  .0057(7)  -.0065(7)  .0010(6)
  C12  .0667(12)  .0392(8)  .0369(7)  .0137(7)  -.0045(7)  -.0017(6)
  C13  .0380(8)  .0379(7)  .0359(7)  -.0004(6)  -.0003(6)  .0044(6)
  C14  .0351(8)  .0348(7)  .0423(8)  .0029(6)  .0033(6)  .0029(6)
  C15  .0539(10)  .0467(9)  .0535(10)  .0145(7)  .0024(8)  .0048(7)
  C16  .0588(11)  .0447(9)  .0599(11)  .0120(8)  -.0022(8)  .0134(8)
  C17  .0414(9)  .0482(9)  .0463(8)  .0021(7)  -.0042(7)  .0140(7)
  C18  .0365(8)  .0390(8)  .0395(8)  -.0023(6)  -.0022(6)  .0058(6)
  C19  .0497(10)  .0457(8)  .0395(8)  -.0104(7)  -.0043(6)  .0086(7)
  C20  .0554(10)  .0531(9)  .0372(8)  -.0104(8)  -.0058(7)  .0054(7)
  C21  .0640(12)  .0642(11)  .0427(9)  -.0064(9)  -.0065(8)  .0180(8)
  C22  .0619(11)  .0503(9)  .0517(9)  .0012(8)  -.0011(8)  .0184(8)
  C23  .149(3)  .0746(15)  .0631(13)  -.0042(17)  -.0242(16)  -.0244(12)
  C24  .111(2)  .1058(19)  .0432(10)  .0287(15)  .0298(11)  .0004(11)
  C25  .0492(10)  .0676(11)  .0490(9)  -.0151(8)  .0052(8)  .0134(8)
  C26  .0359(9)  .0963(15)  .0598(11)  .0053(9)  .0108(8)  .0201(10)
  C27  .0476(9)  .0437(8)  .0470(8)  -.0094(7)  .0035(7)  .0037(7)
  C28  .0415(10)  .0758(13)  .0630(11)  -.0009(9)  -.0039(8)  .0141(10)
  C29  .0619(12)  .0726(12)  .0492(10)  -.0026(10)  .0027(8)  -.0047(9)
  C30  .0917(17)  .0713(13)  .0446(9)  -.0268(12)  -.0125(10)  .0013(9)
  C31  .0558(11)  .0622(11)  .0461(9)  -.0010(9)  -.0010(8)  .0091(8)
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 C31 . 1.249(2) yes
  O2 C3 . 1.320(2) yes
  O2 H2A . 1.11(4) ?
  O3 C28 . 1.427(3) yes
  O3 C19 . 1.445(2) yes
  C1 C2 . 1.507(2) ?
  C1 C10 . 1.532(2) ?
  C2 C3 . 1.377(3) yes
  C2 C31 . 1.407(3) yes
  C3 C4 . 1.501(3) ?
  C4 C24 . 1.541(3) ?
  C4 C23 . 1.542(3) ?
  C4 C5 . 1.557(2) ?
  C5 C6 . 1.518(3) ?
  C5 C10 . 1.553(2) ?
  C6 C7 . 1.522(3) ?
  C7 C8 . 1.532(2) ?
  C8 C26 . 1.537(2) ?
  C8 C9 . 1.559(2) ?
  C8 C14 . 1.590(2) ?
  C9 C11 . 1.527(2) ?
  C9 C10 . 1.5710(19) ?
  C10 C25 . 1.534(2) ?
  C11 C12 . 1.526(2) ?
  C12 C13 . 1.520(2) ?
  C13 C18 . 1.542(2) ?
  C13 C14 . 1.549(2) ?
  C14 C15 . 1.541(2) ?
  C14 C27 . 1.543(2) ?
  C15 C16 . 1.527(3) ?
  C16 C17 . 1.519(3) ?
  C17 C28 . 1.523(3) ?
  C17 C18 . 1.535(2) ?
  C17 C22 . 1.542(2) ?
  C18 C19 . 1.523(2) ?
  C19 C20 . 1.546(2) ?
  C20 C30 . 1.518(3) ?
  C20 C29 . 1.524(3) ?
  C20 C21 . 1.544(3) ?
  C21 C22 . 1.521(3) ?
  C31 H31A . 1.00(2) ?