data_2008577
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1031
_journal_page_last  1034
_publ_section_title
;
Triterpenoide. XIV. [2,3-d]Isoxazoltriterpenderivate
;
loop_
_publ_author_name
  'Gzella, Andrzej'
  'Linkowska, Ewa'
  'Zaprutko, Lucjusz'
  'Wrzeciono, Urszula'
_chemical_formula_moiety  'C32 H47 N O3'
_chemical_formula_sum  'C32 H47 N O3'
_chemical_formula_weight  493.71
_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+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
_cell_length_a  6.8800(8)
_cell_length_b  13.8033(9)
_cell_length_c  29.389(2)
_cell_angle_alpha  90.000(10)
_cell_angle_beta  90.000(10)
_cell_angle_gamma  90.000(10)
_cell_volume  2791.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.175
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0353
_refine_ls_wR_factor_obs  .0994
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .2385(3) 1.26921(14)  -.02542(7)  .0763(6) Uani d . 1 . N
  O1  .2742(3) 1.17687(11)  -.04513(5)  .0684(4) Uani d . 1 . O
  O2  -.0582(2)  .67056(12)  .22340(6)  .0714(4) Uani d . 1 . O
  O3  .0975(2)  .54186(10)  .19701(5)  .0605(4) Uani d . 1 . O
  C1  .2171(3) 1.09877(12)  .07239(6)  .0479(4) Uani d . 1 . C
  H1A  .1118 1.1257  .0903  .053 Uiso calc . 1 . H
  H1B  .3366 1.1062  .0895  .053 Uiso calc . 1 . H
  C2  .2331(3) 1.15256(13)  .02864(7)  .0490(4) Uani d . 1 . C
  C3  .2694(3) 1.11059(13)  -.01127(6)  .0515(5) Uani d . 1 . C
  C4  .3103(3) 1.00647(14)  -.02148(6)  .0525(5) Uani d . 1 . C
  C5  .3176(3)  .95331(12)  .02575(5)  .0410(4) Uani d . 1 . C
  H5A  .4485  .9658  .0375  .044 Uiso calc . 1 . H
  C6  .3055(3)  .84352(12)  .02078(5)  .0474(4) Uani d . 1 . C
  H6A  .1721  .8247  .0149  .052 Uiso calc . 1 . H
  H6B  .3843  .8229  -.0048  .052 Uiso calc . 1 . H
  C7  .3769(3)  .79425(12)  .06387(6)  .0443(4) Uani d . 1 . C
  H7A  .5128  .8103  .0684  .049 Uiso calc . 1 . H
  H7B  .3678  .7246  .0600  .049 Uiso calc . 1 . H
  C8  .2619(2)  .82358(10)  .10660(5)  .0339(3) Uani d . 1 . C
  C9  .2359(2)  .93528(10)  .10863(5)  .0338(3) Uani d . 1 . C
  H9A  .3653  .9602  .1162  .038 Uiso calc . 1 . H
  C10  .1783(2)  .98957(11)  .06374(5)  .0389(4) Uani d . 1 . C
  C11  .1099(3)  .96240(11)  .14954(5)  .0407(4) Uani d . 1 . C
  H11A  .1329 1.0299  .1571  .045 Uiso calc . 1 . H
  H11B  -.0257  .9559  .1411  .045 Uiso calc . 1 . H
  C12  .1471(2)  .90221(12)  .19080(5)  .0389(4) Uani d . 1 . C
  H12A  .0837  .9204  .2174  .043 Uiso calc . 1 . H
  C13  .2618(2)  .82535(10)  .19314(5)  .0335(3) Uani d . 1 . C
  C14  .3759(2)  .79175(10)  .15121(5)  .0343(3) Uani d . 1 . C
  C15  .4041(3)  .68056(11)  .15094(6)  .0426(4) Uani d . 1 . C
  H15A  .2876  .6509  .1387  .043 Uiso calc . 1 . H
  H15B  .5105  .6650  .1306  .043 Uiso calc . 1 . H
  C16  .4462(2)  .63584(11)  .19697(6)  .0408(4) Uani d . 1 . C
  H16A  .5718  .6582  .2076  .045 Uiso calc . 1 . H
  H16B  .4526  .5660  .1938  .045 Uiso calc . 1 . H
  C17  .2910(2)  .66173(12)  .23217(5)  .0383(3) Uani d . 1 . C
  C18  .2875(2)  .77276(11)  .23830(5)  .0368(4) Uani d . 1 . C
  H18A  .1735  .7881  .2569  .041 Uiso calc . 1 . H
  C19  .4672(3)  .80829(13)  .26476(6)  .0457(4) Uani d . 1 . C
  H19A  .5808  .7997  .2456  .050 Uiso calc . 1 . H
  H19B  .4528  .8772  .2703  .050 Uiso calc . 1 . H
  C20  .5048(3)  .75752(14)  .31054(6)  .0536(5) Uani d . 1 . C
  C21  .5090(3)  .64780(14)  .30214(6)  .0516(4) Uani d . 1 . C
  H21A  .6224  .6321  .2840  .057 Uiso calc . 1 . H
  H21B  .5220  .6148  .3311  .057 Uiso calc . 1 . H
  C22  .3291(3)  .61018(13)  .27810(6)  .0482(4) Uani d . 1 . C
  H22A  .2173  .6191  .2977  .053 Uiso calc . 1 . H
  H22B  .3440  .5412  .2727  .053 Uiso calc . 1 . H
  C23  .5102(4)  .9981(2)  -.04399(7)  .0665(6) Uani d . 1 . C
  H23A  .5371  .9313  -.0506  .074 Uiso calc . 1 . H
  H23B  .6078 1.0229  -.0237  .074 Uiso calc . 1 . H
  H23C  .5112 1.0348  -.0717  .074 Uiso calc . 1 . H
  C24  .1546(4)  .9667(2)  -.05446(7)  .0797(8) Uani d . 1 . C
  H24A  .1813  .8998  -.0609  .087 Uiso calc . 1 . H
  H24B  .1572 1.0032  -.0822  .087 Uiso calc . 1 . H
  H24C  .0285  .9722  -.0407  .087 Uiso calc . 1 . H
  C25  -.0372(3)  .98000(14)  .05025(7)  .0532(5) Uani d . 1 . C
  H25A  -.0671  .9131  .0446  .059 Uiso calc . 1 . H
  H25B  -.0613 1.0172  .0232  .059 Uiso calc . 1 . H
  H25C  -.1175 1.0037  .0745  .059 Uiso calc . 1 . H
  C26  .0622(3)  .77305(12)  .10496(6)  .0434(4) Uani d . 1 . C
  H26A  -.0118  .7905  .1314  .049 Uiso calc . 1 . H
  H26B  .0803  .7041  .1044  .049 Uiso calc . 1 . H
  H26C  -.0063  .7930  .0781  .049 Uiso calc . 1 . H
  C27  .5802(3)  .83861(14)  .15401(6)  .0461(4) Uani d . 1 . C
  H27A  .6560  .8190  .1282  .052 Uiso calc . 1 . H
  H27B  .6437  .8179  .1814  .052 Uiso calc . 1 . H
  H27C  .5675  .9079  .1542  .052 Uiso calc . 1 . H
  C28  .0915(3)  .62793(12)  .21724(6)  .0431(4) Uani d . 1 . C
  C29  .7030(4)  .7904(2)  .32781(8)  .0761(7) Uani d . 1 . C
  H29A  .8008  .7742  .3058  .085 Uiso calc . 1 . H
  H29B  .7315  .7584  .3560  .085 Uiso calc . 1 . H
  H29C  .7017  .8592  .3325  .085 Uiso calc . 1 . H
  C30  .3501(4)  .7832(2)  .34549(7)  .0740(7) Uani d . 1 . C
  H30A  .2251  .7626  .3347  .081 Uiso calc . 1 . H
  H30B  .3489  .8521  .3502  .081 Uiso calc . 1 . H
  H30C  .3786  .7513  .3737  .081 Uiso calc . 1 . H
  C31  .2156(4) 1.25204(15)  .01761(8)  .0643(6) Uani d . 1 . C
  H31A  .1903 1.3000  .0390  .064 Uiso calc . 1 . H
  C32  -.0853(3)  .5032(2)  .18227(9)  .0700(6) Uani d . 1 . C
  H32A  -.0649  .4413  .1682  .078 Uiso calc . 1 . H
  H32B  -.1436  .5466  .1607  .078 Uiso calc . 1 . H
  H32C  -.1699  .4958  .2080  .078 Uiso calc . 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
  N1  .0814(14)  .0586(10)  .0890(14)  .0026(10)  -.0072(12)  .0313(10)
  O1  .0797(10)  .0646(8)  .0608(8)  -.0083(8)  -.0103(8)  .0258(7)
  O2  .0355(7)  .0720(9)  .1068(12)  .0043(7)  .0025(8)  -.0150(9)
  O3  .0442(8)  .0513(7)  .0860(10)  -.0039(6)  -.0074(7)  -.0123(7)
  C1  .0611(11)  .0359(8)  .0467(9)  .0026(8)  -.0083(8)  .0005(7)
  C2  .0498(10)  .0400(8)  .0572(10)  -.0021(8)  -.0099(9)  .0091(7)
  C3  .0555(11)  .0512(10)  .0477(10)  -.0110(9)  -.0138(8)  .0150(8)
  C4  .0721(13)  .0508(9)  .0346(8)  -.0177(9)  -.0059(8)  .0015(7)
  C5  .0497(10)  .0405(8)  .0327(7)  -.0083(7)  -.0056(7)  -.0011(6)
  C6  .0646(12)  .0435(8)  .0342(8)  -.0055(8)  .0020(8)  -.0052(6)
  C7  .0561(11)  .0384(8)  .0383(8)  .0041(8)  .0058(8)  -.0038(6)
  C8  .0349(8)  .0328(7)  .0339(7)  .0011(6)  .0011(6)  -.0024(6)
  C9  .0337(8)  .0342(7)  .0336(7)  .0013(6)  -.0043(6)  -.0035(6)
  C10  .0420(9)  .0371(8)  .0375(7)  -.0011(7)  -.0084(7)  -.0006(6)
  C11  .0442(10)  .0377(8)  .0402(8)  .0110(7)  -.0021(7)  -.0025(6)
  C12  .0411(9)  .0420(8)  .0336(7)  .0082(7)  .0019(7)  -.0036(6)
  C13  .0303(8)  .0370(7)  .0331(7)  .0016(6)  -.0017(6)  -.0018(6)
  C14  .0333(8)  .0335(7)  .0360(7)  .0046(6)  .0032(6)  .0001(6)
  C15  .0455(10)  .0382(8)  .0440(8)  .0099(7)  .0087(7)  -.0007(7)
  C16  .0363(8)  .0348(7)  .0511(9)  .0080(6)  .0009(7)  .0033(7)
  C17  .0349(8)  .0391(8)  .0410(8)  .0026(7)  -.0018(7)  .0043(6)
  C18  .0359(9)  .0402(8)  .0343(7)  .0054(6)  .0012(6)  .0011(6)
  C19  .0509(11)  .0452(9)  .0410(8)  .0018(8)  -.0094(8)  .0011(7)
  C20  .0646(12)  .0529(10)  .0433(9)  .0070(9)  -.0155(9)  .0017(8)
  C21  .0540(11)  .0541(10)  .0468(9)  .0104(8)  -.0096(8)  .0104(8)
  C22  .0495(11)  .0474(9)  .0476(9)  .0019(8)  -.0017(8)  .0128(7)
  C23  .096(2)  .0544(10)  .0487(10)  -.0154(11)  .0148(11)  -.0015(9)
  C24  .112(2)  .084(2)  .0427(10)  -.0390(15)  -.0268(12)  .0088(10)
  C25  .0502(11)  .0576(10)  .0518(10)  .0001(9)  -.0151(9)  .0104(8)
  C26  .0425(9)  .0411(8)  .0465(9)  -.0055(7)  -.0041(7)  -.0030(7)
  C27  .0325(9)  .0581(10)  .0478(9)  .0024(8)  .0008(7)  .0083(8)
  C28  .0385(9)  .0450(8)  .0459(8)  .0003(7)  .0010(7)  .0075(7)
  C29  .084(2)  .0758(14)  .0687(14)  -.0024(13)  -.0370(13)  .0043(11)
  C30  .103(2)  .0772(14)  .0416(10)  .0280(14)  -.0043(11)  .0040(10)
  C31  .0639(13)  .0467(10)  .0822(15)  .0053(10)  -.0058(11)  .0161(10)
  C32  .0550(13)  .0695(13)  .086(2)  -.0168(11)  -.0139(12)  -.0050(12)
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
  N1 C31 . 1.296(3) ?
  N1 O1 . 1.421(3) ?
  O1 C3 . 1.352(2) ?
  O2 C28 . 1.200(2) ?
  O3 C28 . 1.329(2) ?
  O3 C32 . 1.433(3) ?
  C1 C2 . 1.489(2) ?
  C1 C10 . 1.552(2) ?
  C2 C3 . 1.332(3) ?
  C2 C31 . 1.416(3) ?
  C3 C4 . 1.495(3) ?
  C4 C23 . 1.531(3) ?
  C4 C24 . 1.546(3) ?
  C4 C5 . 1.571(2) ?
  C5 C6 . 1.525(2) ?
  C5 C10 . 1.554(2) ?
  C6 C7 . 1.519(2) ?
  C7 C8 . 1.539(2) ?
  C8 C26 . 1.542(2) ?
  C8 C9 . 1.553(2) ?
  C8 C14 . 1.590(2) ?
  C9 C11 . 1.529(2) ?
  C9 C10 . 1.568(2) ?
  C10 C25 . 1.540(3) ?
  C11 C12 . 1.492(2) ?
  C12 C13 . 1.324(2) ?
  C13 C18 . 1.523(2) ?
  C13 C14 . 1.533(2) ?
  C14 C15 . 1.547(2) ?
  C14 C27 . 1.550(2) ?
  C15 C16 . 1.515(2) ?
  C16 C17 . 1.529(2) ?
  C17 C28 . 1.515(2) ?
  C17 C18 . 1.543(2) ?
  C17 C22 . 1.548(2) ?
  C18 C19 . 1.541(2) ?
  C19 C20 . 1.539(2) ?
  C20 C30 . 1.521(3) ?
  C20 C29 . 1.524(3) ?
  C20 C21 . 1.535(3) ?
  C21 C22 . 1.517(3) ?