#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006465.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_2006465
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1299
_journal_page_last   1301
_publ_section_title
;
Isoalangidiol Monoacetate, a Triterpene Alcohol
;
loop_
_publ_author_name
  'Bhattacharyya, Kinkini'
  'Chaudhuri, Siddhartha'
  'Achari, Basudeb'
  'Mazumdar, Biswanath'
  'Mazumdar, Sunil Kumar'
_chemical_name_common   'Isoalangidiol monoacetate'
_chemical_formula_sum   'C32 H54 O3'
_chemical_formula_weight   486.75
_chemical_melting_point   215\%
_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+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
_cell_length_a   12.201(2)
_cell_length_b   12.8625(14)
_cell_length_c   18.571(2)
_cell_angle_alpha   90.00
_cell_angle_beta   90.00
_cell_angle_gamma   90.00
_cell_volume   2914.4(7)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.109
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0525
_refine_ls_wR_factor_obs  .1353
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
  C1  -.2774(3)  -.1129(4)  .4225(3)  .0566(12) Uani d . 1 . C
  H1A  -.2966(3)  -.0538(4)  .3926(3)  .074(2) Uiso calc R 1 . H
  H1B  -.2798(3)  -.1746(4)  .3925(3)  .074(2) Uiso calc R 1 . H
  C2  -.3625(4)  -.1238(4)  .4825(3)  .0674(14) Uani d . 1 . C
  H2A  -.4348(4)  -.1297(4)  .4611(3)  .074(2) Uiso calc R 1 . H
  H2B  -.3483(4)  -.1872(4)  .5091(3)  .074(2) Uiso calc R 1 . H
  C3  -.3617(4)  -.0333(4)  .5339(3)  .0615(12) Uani d . 1 . C
  H3  -.4131(4)  -.0475(4)  .5733(3)  .074(2) Uiso calc R 1 . H
  C4  -.2484(4)  -.0094(4)  .5659(2)  .0617(12) Uani d . 1 . C
  C5  -.1621(3)  -.0050(3)  .5039(2)  .0476(10) Uani d . 1 . C
  H5  -.1851(3)  .0541(3)  .4742(2)  .074(2) Uiso calc R 1 . H
  C6  -.0465(3)  .0228(4)  .5281(2)  .0570(12) Uani d . 1 . C
  H6A  -.0499(3)  .0782(4)  .5635(2)  .074(2) Uiso calc R 1 . H
  H6B  -.0129(3)  -.0373(4)  .5508(2)  .074(2) Uiso calc R 1 . H
  C7  .0236(3)  .0575(3)  .4647(2)  .0491(10) Uani d . 1 . C
  H7A  .0968(3)  .0731(3)  .4821(2)  .074(2) Uiso calc R 1 . H
  H7B  -.0070(3)  .1212(3)  .4453(2)  .074(2) Uiso calc R 1 . H
  C8  .0321(3)  -.0230(3)  .4039(2)  .0417(9) Uani d . 1 . C
  C9  -.0860(3)  -.0637(3)  .3859(2)  .0435(9) Uani d . 1 . C
  H9  -.1238(3)  -.0028(3)  .3661(2)  .074(2) Uiso calc R 1 . H
  C10  -.1599(3)  -.0983(3)  .4510(2)  .0491(11) Uani d . 1 . C
  C11  -.0828(4)  -.1412(3)  .3231(3)  .0582(12) Uani d . 1 . C
  H11A  -.0434(4)  -.2031(3)  .3379(3)  .074(2) Uiso calc R 1 . H
  H11B  -.1571(4)  -.1615(3)  .3108(3)  .074(2) Uiso calc R 1 . H
  C12  -.0279(3)  -.0950(3)  .2576(2)  .0542(11) Uani d . 1 . C
  H12A  -.0719(3)  -.0376(3)  .2400(2)  .074(2) Uiso calc R 1 . H
  H12B  -.0247(3)  -.1472(3)  .2200(2)  .074(2) Uiso calc R 1 . H
  C13  .0874(3)  -.0563(3)  .2732(2)  .0437(9) Uani d . 1 . C
  H13  .1262(3)  -.1155(3)  .2944(2)  .074(2) Uiso calc R 1 . H
  C14  .0832(3)  .0283(3)  .3334(2)  .0392(9) Uani d . 1 . C
  C15  .2008(3)  .0685(3)  .3473(2)  .0463(10) Uani d . 1 . C
  H15A  .1978(3)  .1264(3)  .3806(2)  .074(2) Uiso calc R 1 . H
  H15B  .2436(3)  .0137(3)  .3696(2)  .074(2) Uiso calc R 1 . H
  C16  .2572(3)  .1031(3)  .2786(2)  .0490(10) Uani d . 1 . C
  H16A  .3300(3)  .1280(3)  .2905(2)  .074(2) Uiso calc R 1 . H
  H16B  .2167(3)  .1610(3)  .2584(2)  .074(2) Uiso calc R 1 . H
  C17  .2676(3)  .0180(3)  .2208(2)  .0470(10) Uani d . 1 . C
  C18  .1513(3)  -.0286(3)  .2043(2)  .0478(10) Uani d . 1 . C
  O18  .0844(2)  .0406(2)  .1633(2)  .0609(8) Uani d . 1 . O
  H18  .1166(2)  .0569(2)  .1262(2)  .091(9) Uiso calc R 1 . H
  C19  .1798(4)  -.1277(4)  .1622(3)  .0618(12) Uani d . 1 . C
  H19A  .1223(4)  -.1792(4)  .1675(3)  .074(2) Uiso calc R 1 . H
  H19B  .1887(4)  -.1123(4)  .1114(3)  .074(2) Uiso calc R 1 . H
  C20  .2868(4)  -.1673(4)  .1941(3)  .0728(15) Uani d . 1 . C
  H20A  .3386(4)  -.1831(4)  .1560(3)  .074(2) Uiso calc R 1 . H
  H20B  .2738(4)  -.2301(4)  .2217(3)  .074(2) Uiso calc R 1 . H
  C21  .3329(4)  -.0812(3)  .2433(2)  .0543(11) Uani d . 1 . C
  H21  .3112(4)  -.0983(3)  .2927(2)  .074(2) Uiso calc R 1 . H
  C22  .4593(4)  -.0779(4)  .2417(3)  .0634(13) Uani d . 1 . C
  H22  .4820(4)  -.0655(4)  .1918(3)  .074(2) Uiso calc R 1 . H
  C23  -.2538(4)  .0999(5)  .6027(3)  .081(2) Uani d . 1 . C
  H23A  -.3207(4)  .1058(5)  .6295(3)  .074(2) Uiso calc R 1 . H
  H23B  -.2514(4)  .1531(5)  .5665(3)  .074(2) Uiso calc R 1 . H
  H23C  -.1925(4)  .1078(5)  .6346(3)  .074(2) Uiso calc R 1 . H
  C24  -.2253(5)  -.0892(5)  .6247(3)  .091(2) Uani d . 1 . C
  H24A  -.1519(5)  -.0801(5)  .6421(3)  .074(2) Uiso calc R 1 . H
  H24B  -.2333(5)  -.1579(5)  .6053(3)  .074(2) Uiso calc R 1 . H
  H24C  -.2761(5)  -.0797(5)  .6636(3)  .074(2) Uiso calc R 1 . H
  C25  -.1224(4)  -.2031(3)  .4844(3)  .0700(14) Uani d . 1 . C
  H25A  -.0677(4)  -.1901(3)  .5204(3)  .074(2) Uiso calc R 1 . H
  H25B  -.0923(4)  -.2467(3)  .4474(3)  .074(2) Uiso calc R 1 . H
  H25C  -.1842(4)  -.2372(3)  .5061(3)  .074(2) Uiso calc R 1 . H
  C26  .1074(3)  -.1118(3)  .4310(3)  .0553(11) Uani d . 1 . C
  H26A  .1821(3)  -.0883(3)  .4315(3)  .091(9) Uiso calc R 1 . H
  H26B  .1007(3)  -.1707(3)  .3995(3)  .091(9) Uiso calc R 1 . H
  H26C  .0859(3)  -.1315(3)  .4789(3)  .091(9) Uiso calc R 1 . H
  C27  .0159(3)  .1234(3)  .3085(2)  .0472(10) Uani d . 1 . C
  H27A  -.0603(3)  .1117(3)  .3185(2)  .074(2) Uiso calc R 1 . H
  H27B  .0259(3)  .1335(3)  .2577(2)  .074(2) Uiso calc R 1 . H
  H27C  .0403(3)  .1842(3)  .3339(2)  .074(2) Uiso calc R 1 . H
  C28  .3160(4)  .0668(4)  .1529(2)  .0632(13) Uani d . 1 . C
  H28A  .3241(4)  .0143(4)  .1165(2)  .074(2) Uiso calc R 1 . H
  H28B  .3864(4)  .0962(4)  .1638(2)  .074(2) Uiso calc R 1 . H
  H28C  .2680(4)  .1204(4)  .1357(2)  .074(2) Uiso calc R 1 . H
  C29  .5055(3)  -.1830(3)  .2647(3)  .097(2) Uani d . 1 . C
  H29A  .4800(3)  -.2359(3)  .2323(3)  .074(2) Uiso calc R 1 . H
  H29B  .4815(3)  -.1986(3)  .3127(3)  .074(2) Uiso calc R 1 . H
  H29C  .5842(3)  -.1805(3)  .2635(3)  .074(2) Uiso calc R 1 . H
  C30  .5106(3)  .0056(3)  .2879(3)  .084(2) Uani d R 1 . C
  H30A  .4843(3)  -.0009(3)  .3364(3)  .074(2) Uiso calc R 1 . H
  H30B  .4913(3)  .0727(3)  .2693(3)  .074(2) Uiso calc R 1 . H
  H30C  .5889(3)  -.0021(3)  .2874(3)  .074(2) Uiso calc R 1 . H
  O31  -.3983(2)  .0596(2)  .4951(2)  .0638(9) Uani d . 1 . O
  C32  -.5056(4)  .0738(4)  .4885(3)  .0620(12) Uani d . 1 . C
  O32  -.5749(3)  .0139(3)  .5085(2)  .0766(10) Uani d . 1 . O
  C33  -.5294(5)  .1753(4)  .4510(3)  .082(2) Uani d . 1 . C
  H33A  -.4616(5)  .2098(4)  .4401(3)  .074(2) Uiso calc R 1 . H
  H33B  -.5729(5)  .2186(4)  .4818(3)  .074(2) Uiso calc R 1 . H
  H33C  -.5686(5)  .1620(4)  .4071(3)  .074(2) 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  .046(2)  .042(2)  .083(3)  -.006(2)  -.001(2)  .003(2)
  C2  .045(2)  .058(3)  .098(4)  -.015(2)  .002(3)  .029(3)
  C3  .047(2)  .067(3)  .070(3)  -.004(2)  .009(2)  .019(3)
  C4  .055(3)  .074(3)  .056(3)  -.004(2)  .005(2)  .014(3)
  C5  .039(2)  .048(2)  .056(2)  -.001(2)  .004(2)  .012(2)
  C6  .053(3)  .063(3)  .055(2)  -.005(2)  -.006(2)  -.001(2)
  C7  .041(2)  .058(3)  .049(2)  -.007(2)  -.007(2)  .001(2)
  C8  .039(2)  .034(2)  .052(2)  .003(2)  -.003(2)  .001(2)
  C9  .041(2)  .033(2)  .057(2)  -.003(2)  -.005(2)  .003(2)
  C10  .041(2)  .039(2)  .067(3)  -.002(2)  -.003(2)  .017(2)
  C11  .055(3)  .037(2)  .082(3)  -.010(2)  -.001(3)  -.011(2)
  C12  .060(3)  .045(2)  .057(3)  -.003(2)  -.005(2)  -.017(2)
  C13  .050(2)  .033(2)  .048(2)  .005(2)  -.007(2)  -.006(2)
  C14  .039(2)  .030(2)  .049(2)  .000(2)  -.002(2)  -.003(2)
  C15  .049(2)  .039(2)  .052(2)  -.004(2)  .000(2)  -.011(2)
  C16  .048(2)  .039(2)  .060(3)  -.001(2)  .005(2)  -.005(2)
  C17  .047(2)  .042(2)  .052(2)  .008(2)  .002(2)  .003(2)
  C18  .055(2)  .043(2)  .045(2)  .006(2)  -.005(2)  -.003(2)
  O18  .061(2)  .069(2)  .053(2)  .018(2)  -.003(2)  .006(2)
  C19  .064(3)  .062(3)  .060(3)  .008(2)  .000(2)  -.020(2)
  C20  .078(3)  .054(3)  .086(4)  .016(3)  .000(3)  -.020(3)
  C21  .058(3)  .045(2)  .060(3)  .015(2)  .004(2)  -.003(2)
  C22  .054(3)  .074(3)  .062(3)  .021(2)  -.001(2)  .000(3)
  C23  .068(3)  .108(4)  .068(3)  -.006(3)  .024(3)  -.009(3)
  C24  .069(3)  .128(5)  .076(4)  -.005(4)  .008(3)  .038(4)
  C25  .056(3)  .051(2)  .104(4)  -.002(2)  .001(3)  .023(3)
  C26  .046(2)  .050(2)  .070(3)  .005(2)  -.005(2)  .016(2)
  C27  .056(2)  .033(2)  .053(2)  .006(2)  .004(2)  .005(2)
  C28  .064(3)  .062(3)  .064(3)  .013(2)  .014(3)  .012(3)
  C29  .080(4)  .083(3)  .126(5)  .035(3)  -.014(4)  -.010(4)
  C30  .062(3)  .083(4)  .106(4)  .012(3)  -.011(3)  .000(4)
  O31  .052(2)  .060(2)  .079(2)  .005(2)  .009(2)  .014(2)
  C32  .059(3)  .072(3)  .055(3)  .016(3)  -.001(2)  -.006(3)
  O32  .051(2)  .105(3)  .074(2)  .001(2)  .005(2)  .011(2)
  C33  .084(4)  .066(3)  .095(4)  .019(3)  -.013(3)  -.006(3)
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 . 1.529(7) yes
  C1 C10 . 1.540(6) yes
  C1 H1A .  .97 ?
  C1 H1B .  .97 ?
  C2 C3 . 1.506(7) yes
  C2 H2A .  .97 ?
  C2 H2B .  .97 ?
  C3 O31 . 1.465(5) yes
  C3 C4 . 1.535(7) yes
  C3 H3 .  .98 ?
  C4 C24 . 1.524(7) yes
  C4 C5 . 1.562(6) yes
  C4 C23 . 1.564(8) yes
  C5 C6 . 1.523(6) yes
  C5 C10 . 1.551(6) yes
  C5 H5 .  .98 ?
  C6 C7 . 1.522(6) yes
  C6 H6A .  .97 ?
  C6 H6B .  .97 ?
  C7 C8 . 1.535(6) yes
  C7 H7A .  .97 ?
  C7 H7B .  .97 ?
  C8 C26 . 1.550(5) yes
  C8 C9 . 1.569(5) yes
  C8 C14 . 1.594(5) yes
  C9 C11 . 1.536(6) yes
  C9 C10 . 1.572(6) yes
  C9 H9 .  .98 ?
  C10 C25 . 1.552(6) yes
  C11 C12 . 1.510(6) yes
  C11 H11A .  .97 ?
  C11 H11B .  .97 ?
  C12 C13 . 1.520(6) yes
  C12 H12A .  .97 ?
  C12 H12B .  .97 ?
  C13 C18 . 1.539(6) yes
  C13 C14 . 1.562(5) yes
  C13 H13 .  .98 ?
  C14 C27 . 1.544(5) yes
  C14 C15 . 1.546(5) yes
  C15 C16 . 1.517(6) yes
  C15 H15A .  .97 ?
  C15 H15B .  .97 ?
  C16 C17 . 1.537(6) yes
  C16 H16A .  .97 ?
  C16 H16B .  .97 ?
  C17 C28 . 1.527(6) yes
  C17 C21 . 1.562(6) yes
  C17 C18 . 1.571(6) yes
  C18 O18 . 1.428(5) yes
  C18 C19 . 1.536(6) yes
  O18 H18 .  .82 ?
  C19 C20 . 1.521(7) yes
  C19 H19A .  .97 ?
  C19 H19B .  .97 ?
  C20 C21 . 1.542(6) yes
  C20 H20A .  .97 ?
  C20 H20B .  .97 ?
  C21 C22 . 1.543(6) yes
  C21 H21 .  .98 ?
  C22 C30 . 1.510(6) yes
  C22 C29 . 1.525(6) yes
  C22 H22 .  .98 ?
  C23 H23A .  .96 ?
  C23 H23B .  .96 ?
  C23 H23C .  .96 ?
  C24 H24A .  .96 ?
  C24 H24B .  .96 ?
  C24 H24C .  .96 ?
  C25 H25A .  .96 ?
  C25 H25B .  .96 ?
  C25 H25C .  .96 ?
  C26 H26A .  .96 ?
  C26 H26B .  .96 ?
  C26 H26C .  .96 ?
  C27 H27A .  .96 ?
  C27 H27B .  .96 ?
  C27 H27C .  .96 ?
  C28 H28A .  .96 ?
  C28 H28B .  .96 ?
  C28 H28C .  .96 ?
  C29 H29A .  .96 ?
  C29 H29B .  .96 ?
  C29 H29C .  .96 ?
  C30 H30A .  .96 ?
  C30 H30B .  .96 ?
  C30 H30C .  .96 ?
  O31 C32 . 1.328(6) yes
  C32 O32 . 1.202(6) yes
  C32 C33 . 1.507(7) yes
  C33 H33A .  .96 ?
  C33 H33B .  .96 ?
  C33 H33C .  .96 ?