data_2202460
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o989
_journal_page_last  o991
_publ_section_title
;
3\b-Hydroxyolean-12-en-27-oic acid: a cytotoxic and
apoptosis-inducing triterpenoid from the rhizome of
astilbe chinensis
;
loop_
_publ_author_name
  ' Hong-Xiang Sun'
  'Yi-Ping Ye'
  'Kui-Wu Wang'
  'Yuan-Jiang Pan'
_chemical_formula_moiety  'C30 H48 O3, C H4 O'
_chemical_formula_sum  'C31 H52 O4'
_chemical_formula_iupac  'C30 H48 O3, C H4 O'
_chemical_formula_weight  488.73
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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  7.538(2)
_cell_length_b  13.710(3)
_cell_length_c  27.629(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2855.3(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.137
_diffrn_ambient_temperature  296(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 0.4762(4) -0.0208(3) 0.51890(12) 0.0620(10) Uani d . 1 . . O
  H1 0.3817 -0.0143 0.5333 0.093 Uiso calc R 1 . . H
  O2 0.4050(4) 0.5275(2) 0.37966(11) 0.0560(9) Uani d . 1 . . O
  H2 0.3778 0.5625 0.4026 0.084 Uiso calc R 1 . . H
  O3 0.6369(4) 0.4965(2) 0.42622(10) 0.0484(8) Uani d . 1 . . O
  C1 0.7680(6) 0.1705(3) 0.46233(16) 0.0449(12) Uani d . 1 . . C
  H1A 0.8964 0.1731 0.4603 0.054 Uiso calc R 1 . . H
  H1B 0.7287 0.2264 0.4810 0.054 Uiso calc R 1 . . H
  C2 0.7130(6) 0.0764(4) 0.48897(18) 0.0491(13) Uani d . 1 . . C
  H2A 0.7607 0.0204 0.4719 0.059 Uiso calc R 1 . . H
  H2B 0.7628 0.0768 0.5213 0.059 Uiso calc R 1 . . H
  C3 0.5152(6) 0.0675(4) 0.49213(16) 0.0473(12) Uani d . 1 . . C
  H3 0.4715 0.1227 0.5112 0.057 Uiso calc R 1 . . H
  C4 0.4211(6) 0.0704(3) 0.44268(17) 0.0430(11) Uani d . 1 . . C
  C5 0.4858(5) 0.1643(3) 0.41638(15) 0.0356(10) Uani d . 1 . . C
  H5 0.4515 0.2170 0.4384 0.043 Uiso calc R 1 . . H
  C6 0.3910(6) 0.1891(3) 0.36983(16) 0.0445(11) Uani d . 1 . . C
  H6A 0.2652 0.1764 0.3734 0.053 Uiso calc R 1 . . H
  H6B 0.4357 0.1483 0.3439 0.053 Uiso calc R 1 . . H
  C7 0.4200(6) 0.2978(3) 0.35689(16) 0.0413(11) Uani d . 1 . . C
  H7A 0.3531 0.3135 0.3279 0.050 Uiso calc R 1 . . H
  H7B 0.3757 0.3383 0.3830 0.050 Uiso calc R 1 . . H
  C8 0.6169(5) 0.3207(3) 0.34835(14) 0.0341(10) Uani d . 1 . . C
  C9 0.7282(5) 0.2852(3) 0.39223(15) 0.0346(10) Uani d . 1 . . C
  H9 0.6953 0.3281 0.4191 0.042 Uiso calc R 1 . . H
  C10 0.6899(5) 0.1774(3) 0.41076(16) 0.0366(11) Uani d . 1 . . C
  C11 0.9246(6) 0.3043(3) 0.38315(17) 0.0454(12) Uani d . 1 . . C
  H11A 0.9878 0.3004 0.4137 0.055 Uiso calc R 1 . . H
  H11B 0.9708 0.2536 0.3621 0.055 Uiso calc R 1 . . H
  C12 0.9599(6) 0.4020(3) 0.36042(16) 0.0421(11) Uani d . 1 . . C
  H12 1.0777 0.4221 0.3591 0.050 Uiso calc R 1 . . H
  C13 0.8396(6) 0.4630(3) 0.34187(15) 0.0378(10) Uani d . 1 . . C
  C14 0.6421(5) 0.4355(3) 0.34280(15) 0.0371(10) Uani d . 1 . . C
  C15 0.5490(6) 0.4746(4) 0.29624(16) 0.0466(12) Uani d . 1 . . C
  H15A 0.5726 0.4296 0.2699 0.056 Uiso calc R 1 . . H
  H15B 0.4218 0.4749 0.3017 0.056 Uiso calc R 1 . . H
  C16 0.6056(7) 0.5765(4) 0.28055(18) 0.0549(13) Uani d . 1 . . C
  H16A 0.5695 0.6232 0.3050 0.066 Uiso calc R 1 . . H
  H16B 0.5456 0.5932 0.2506 0.066 Uiso calc R 1 . . H
  C17 0.8069(6) 0.5839(4) 0.27293(17) 0.0511(13) Uani d . 1 . . C
  C18 0.8975(6) 0.5597(3) 0.32132(15) 0.0422(11) Uani d . 1 . . C
  H18 1.0243 0.5532 0.3142 0.051 Uiso calc R 1 . . H
  C19 0.8813(7) 0.6423(3) 0.35877(16) 0.0507(12) Uani d . 1 . . C
  H19A 0.7580 0.6480 0.3684 0.061 Uiso calc R 1 . . H
  H19B 0.9490 0.6246 0.3873 0.061 Uiso calc R 1 . . H
  C20 0.9454(8) 0.7419(4) 0.3410(2) 0.0640(15) Uani d . 1 . . C
  C21 0.8390(8) 0.7660(4) 0.2944(2) 0.0740(18) Uani d . 1 . . C
  H21A 0.7146 0.7734 0.3026 0.089 Uiso calc R 1 . . H
  H21B 0.8803 0.8276 0.2813 0.089 Uiso calc R 1 . . H
  C22 0.8581(8) 0.6870(4) 0.25607(18) 0.0685(16) Uani d . 1 . . C
  H22A 0.9804 0.6859 0.2451 0.082 Uiso calc R 1 . . H
  H22B 0.7848 0.7042 0.2285 0.082 Uiso calc R 1 . . H
  C23 0.4504(7) -0.0255(4) 0.41420(18) 0.0592(14) Uani d . 1 . . C
  H23A 0.3728 -0.0751 0.4266 0.089 Uiso calc R 1 . . H
  H23B 0.5714 -0.0462 0.4178 0.089 Uiso calc R 1 . . H
  H23C 0.4250 -0.0148 0.3806 0.089 Uiso calc R 1 . . H
  C24 0.2222(6) 0.0786(4) 0.45259(19) 0.0564(14) Uani d . 1 . . C
  H24A 0.1871 0.0289 0.4751 0.085 Uiso calc R 1 . . H
  H24B 0.1579 0.0706 0.4229 0.085 Uiso calc R 1 . . H
  H24C 0.1965 0.1416 0.4660 0.085 Uiso calc R 1 . . H
  C25 0.7728(6) 0.0986(3) 0.37885(18) 0.0518(13) Uani d . 1 . . C
  H25A 0.8036 0.0432 0.3984 0.078 Uiso calc R 1 . . H
  H25B 0.8776 0.1240 0.3636 0.078 Uiso calc R 1 . . H
  H25C 0.6893 0.0791 0.3545 0.078 Uiso calc R 1 . . H
  C26 0.6791(7) 0.2719(4) 0.30065(16) 0.0508(12) Uani d . 1 . . C
  H26A 0.6879 0.2027 0.3053 0.076 Uiso calc R 1 . . H
  H26B 0.7930 0.2975 0.2917 0.076 Uiso calc R 1 . . H
  H26C 0.5949 0.2854 0.2755 0.076 Uiso calc R 1 . . H
  C27 0.5642(6) 0.4899(3) 0.38719(16) 0.0394(11) Uani d . 1 . . C
  C28 0.8725(8) 0.5138(4) 0.23351(15) 0.0672(16) Uani d . 1 . . C
  H28A 0.8102 0.5266 0.2039 0.101 Uiso calc R 1 . . H
  H28B 0.8510 0.4478 0.2434 0.101 Uiso calc R 1 . . H
  H28C 0.9974 0.5232 0.2285 0.101 Uiso calc R 1 . . H
  C29 1.1465(7) 0.7437(4) 0.3318(2) 0.0716(17) Uani d . 1 . . C
  H29A 1.2082 0.7308 0.3615 0.107 Uiso calc R 1 . . H
  H29B 1.1803 0.8067 0.3197 0.107 Uiso calc R 1 . . H
  H29C 1.1765 0.6947 0.3083 0.107 Uiso calc R 1 . . H
  C30 0.9068(11) 0.8182(4) 0.3801(2) 0.103(2) Uani d . 1 . . C
  H30A 0.9762 0.8041 0.4084 0.154 Uiso calc R 1 . . H
  H30B 0.7830 0.8165 0.3883 0.154 Uiso calc R 1 . . H
  H30C 0.9370 0.8819 0.3683 0.154 Uiso calc R 1 . . H
  O4 0.2549(5) 0.6319(3) 0.44767(13) 0.0648(10) Uani d . 1 . . O
  H4O 0.1650 0.6089 0.4599 0.097 Uiso calc R 1 . . H
  C31 0.3446(14) 0.6856(6) 0.4815(3) 0.134(3) Uani d . 1 . . C
  H31A 0.4700 0.6785 0.4765 0.201 Uiso calc R 1 . . H
  H31B 0.3144 0.6628 0.5133 0.201 Uiso calc R 1 . . H
  H31C 0.3124 0.7530 0.4785 0.201 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 0.042(2) 0.070(2) 0.074(2) -0.0003(18) 0.0055(18) 0.029(2)
  O2 0.0364(18) 0.061(2) 0.070(2) 0.0182(17) 0.0001(17) 0.0005(18)
  O3 0.0497(19) 0.052(2) 0.0433(17) 0.0130(16) 0.0019(16) 0.0015(16)
  C1 0.028(2) 0.046(3) 0.061(3) 0.000(2) -0.007(2) 0.011(2)
  C2 0.036(3) 0.049(3) 0.062(3) 0.001(2) -0.008(2) 0.015(3)
  C3 0.043(3) 0.053(3) 0.046(3) 0.005(2) 0.002(2) 0.014(3)
  C4 0.032(2) 0.038(2) 0.059(3) 0.000(2) 0.003(2) 0.004(2)
  C5 0.028(2) 0.037(2) 0.041(2) 0.0009(19) -0.0053(19) 0.001(2)
  C6 0.034(2) 0.048(3) 0.052(3) -0.003(2) -0.007(2) 0.003(2)
  C7 0.032(2) 0.044(3) 0.048(3) 0.003(2) -0.008(2) 0.005(2)
  C8 0.029(2) 0.034(2) 0.039(2) 0.0038(19) -0.0023(19) -0.0006(19)
  C9 0.029(2) 0.030(2) 0.046(2) 0.0039(19) -0.004(2) 0.0005(19)
  C10 0.028(2) 0.029(2) 0.053(3) 0.0028(19) -0.001(2) 0.000(2)
  C11 0.032(2) 0.041(3) 0.063(3) 0.001(2) -0.005(2) 0.011(2)
  C12 0.028(2) 0.044(3) 0.054(3) 0.007(2) 0.001(2) 0.008(2)
  C13 0.031(2) 0.048(3) 0.035(2) 0.003(2) 0.001(2) 0.001(2)
  C14 0.028(2) 0.051(3) 0.032(2) 0.005(2) 0.0012(19) 0.005(2)
  C15 0.038(3) 0.052(3) 0.050(3) 0.001(2) -0.010(2) 0.009(2)
  C16 0.055(3) 0.064(3) 0.045(3) 0.004(3) -0.013(3) 0.016(3)
  C17 0.046(3) 0.062(3) 0.046(3) 0.000(3) 0.000(2) 0.015(3)
  C18 0.034(2) 0.048(3) 0.045(2) 0.007(2) 0.000(2) 0.005(2)
  C19 0.054(3) 0.047(3) 0.052(3) 0.003(3) 0.008(3) 0.008(2)
  C20 0.077(4) 0.047(3) 0.068(3) -0.001(3) 0.003(3) 0.009(3)
  C21 0.068(4) 0.052(3) 0.102(5) 0.000(3) -0.006(4) 0.035(3)
  C22 0.076(4) 0.067(4) 0.062(3) 0.002(3) -0.006(3) 0.026(3)
  C23 0.053(3) 0.044(3) 0.081(4) -0.006(3) 0.003(3) 0.000(3)
  C24 0.036(3) 0.065(3) 0.068(3) -0.002(3) 0.001(3) 0.013(3)
  C25 0.041(3) 0.043(3) 0.072(3) 0.010(2) 0.011(3) 0.000(3)
  C26 0.046(3) 0.058(3) 0.048(3) -0.001(3) 0.003(2) -0.003(2)
  C27 0.036(3) 0.038(3) 0.044(3) 0.004(2) -0.001(2) 0.009(2)
  C28 0.083(4) 0.078(4) 0.040(3) -0.006(4) 0.009(3) 0.001(3)
  C29 0.066(4) 0.072(4) 0.077(4) -0.015(3) -0.008(3) 0.019(3)
  C30 0.144(7) 0.048(3) 0.115(5) -0.002(4) 0.025(6) -0.010(4)
  O4 0.059(2) 0.061(2) 0.075(2) 0.008(2) 0.017(2) 0.009(2)
  C31 0.169(9) 0.127(7) 0.104(5) -0.023(7) -0.015(6) -0.023(5)
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 C3 . 1.449(5) y
  O1 H1 . 0.82 ?
  O2 C27 . 1.323(5) y
  O2 H2 . 0.82 ?
  O3 C27 . 1.213(5) y
  C1 C2 . 1.542(6) ?
  C1 C10 . 1.544(6) ?
  C1 H1A . 0.97 ?
  C1 H1B . 0.97 ?
  C2 C3 . 1.499(6) ?
  C2 H2A . 0.97 ?
  C2 H2B . 0.97 ?
  C3 C4 . 1.540(6) ?
  C3 H3 . 0.98 ?
  C4 C24 . 1.528(6) ?
  C4 C23 . 1.549(6) ?
  C4 C5 . 1.556(6) ?
  C5 C6 . 1.510(6) ?
  C5 C10 . 1.556(6) ?
  C5 H5 . 0.98 ?
  C6 C7 . 1.548(6) ?
  C6 H6A . 0.97 ?
  C6 H6B . 0.97 ?
  C7 C8 . 1.535(6) ?
  C7 H7A . 0.97 ?
  C7 H7B . 0.97 ?
  C8 C26 . 1.550(6) ?
  C8 C9 . 1.552(5) ?
  C8 C14 . 1.593(6) ?
  C9 C11 . 1.524(6) ?
  C9 C10 . 1.591(5) ?
  C9 H9 . 0.98 ?
  C10 C25 . 1.528(6) ?
  C11 C12 . 1.503(6) ?
  C11 H11A . 0.97 ?
  C11 H11B . 0.97 ?
  C12 C13 . 1.336(6) y
  C12 H12 . 0.93 ?
  C13 C18 . 1.506(6) ?
  C13 C14 . 1.536(6) ?
  C14 C27 . 1.551(6) ?
  C14 C15 . 1.561(6) ?
  C15 C16 . 1.524(7) ?
  C15 H15A . 0.97 ?
  C15 H15B . 0.97 ?
  C16 C17 . 1.536(7) ?
  C16 H16A . 0.97 ?
  C16 H16B . 0.97 ?
  C17 C28 . 1.534(7) ?
  C17 C22 . 1.537(7) ?
  C17 C18 . 1.538(6) ?
  C18 C19 . 1.540(6) ?
  C18 H18 . 0.98 ?
  C19 C20 . 1.530(7) ?
  C19 H19A . 0.97 ?
  C19 H19B . 0.97 ?
  C20 C30 . 1.534(8) ?
  C20 C29 . 1.537(8) ?
  C20 C21 . 1.552(7) ?
  C21 C22 . 1.522(8) ?
  C21 H21A . 0.97 ?
  C21 H21B . 0.97 ?
  C22 H22A . 0.97 ?
  C22 H22B . 0.97 ?
  C23 H23A . 0.96 ?
  C23 H23B . 0.96 ?
  C23 H23C . 0.96 ?
  C24 H24A . 0.96 ?
  C24 H24B . 0.96 ?
  C24 H24C . 0.96 ?
  C25 H25A . 0.96 ?
  C25 H25B . 0.96 ?
  C25 H25C . 0.96 ?
  C26 H26A . 0.96 ?
  C26 H26B . 0.96 ?
  C26 H26C . 0.96 ?
  C28 H28A . 0.96 ?
  C28 H28B . 0.96 ?
  C28 H28C . 0.96 ?
  C29 H29A . 0.96 ?
  C29 H29B . 0.96 ?
  C29 H29C . 0.96 ?
  C30 H30A . 0.96 ?
  C30 H30B . 0.96 ?
  C30 H30C . 0.96 ?
  O4 C31 . 1.369(8) y
  O4 H4O . 0.82 ?
  C31 H31A . 0.96 ?
  C31 H31B . 0.96 ?
  C31 H31C . 0.96 ?