data_2006946
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  113
_journal_page_last  114
_publ_section_title
;
8\a-Hydroxy-11\a,13-dihydrozaluzanin C
;
loop_
_publ_author_name
  'Kakuda, Hiroko'
  'Helal, Amr M.'
  'Nakamura, Norio'
  'Hattori, Masao'
_chemical_name_common
;
8\a-Hydroxy-11\a,13-dihydrozaluzanin C
;
_chemical_formula_moiety  'C15 H20 O4 '
_chemical_formula_sum  'C15 H20 O4 '
_chemical_formula_iupac  'C15 H20 O4 '
_chemical_formula_weight  264.32
_chemical_melting_point  442
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P 32'
_symmetry_space_group_name_Hall  'P 32'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -y,  +x-y,  2/3+z'
  '  -x+y,  -x,  1/3+z'
_cell_length_a  9.221(4)
_cell_length_b  9.221(4)
_cell_length_c  14.006(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  1031.4(9)
_cell_formula_units_Z  3
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.277
_diffrn_ambient_temperature  293
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O3 1.2639(5)  .6758(5)  .1951(2)  .0642(10) Uani d . . 1.00
  O6  .7788(3)  .5767(4)  .2761(2)  .0449(7) Uani d . . 1.00
  O8  .4406(3)  .6381(4)  .0495(2)  .0439(7) Uani d . . 1.00
  O12  .5726(5)  .4177(6)  .3770(2)  .0778(13) Uani d . . 1.00
  C1 1.0087(5)  .7947(5)  .0520(3)  .0389(9) Uani d . . 1.00
  C2 1.1192(6)  .7159(6)  .0575(3)  .0485(11) Uani d . . 1.00
  C3 1.2186(5)  .7854(6)  .1486(3)  .0470(10) Uani d . . 1.00
  C4 1.1068(5)  .8195(5)  .2134(3)  .0390(9) Uani d . . 1.00
  C5  .9530(5)  .7908(5)  .1581(3)  .0346(8) Uani d . . 1.00
  C6  .7928(4)  .6239(5)  .1759(3)  .0311(7) Uani d . . 1.00
  C7  .6309(5)  .6272(5)  .1570(3)  .0333(8) Uani d . . 1.00
  C8  .5838(5)  .6166(5)  .0518(2)  .0344(8) Uani d . . 1.00
  C9  .7250(5)  .7522(6)  -.0087(3)  .0429(9) Uani d . . 1.00
  C10  .8709(6)  .7215(6)  -.0218(3)  .0453(10) Uani d . . 1.00
  C11  .5045(5)  .4902(5)  .2235(3)  .0372(8) Uani d . . 1.00
  C12  .6154(5)  .4881(6)  .3017(3)  .0446(9) Uani d . . 1.00
  C13  .4016(6)  .3150(5)  .1818(4)  .0549(12) Uani d . . 1.00
  C14  .8744(8)  .6362(9)  -.0947(4)  .072(2) Uani d . . 1.00
  C15 1.1461(5)  .8793(6)  .3001(4)  .0508(11) Uani d . . 1.00
  H1 1.0713  .8912  .0362  .0431 Uiso d . . 1.00
  H2a 1.0590  .6026  .0622  .0494 Uiso d . . 1.00
  H2b 1.1861  .7216  .0025  .0494 Uiso d . . 1.00
  H3 1.3297  .8839  .1285  .0532 Uiso d . . 1.00
  H5  .9348  .8893  .1760  .0355 Uiso d . . 1.00
  H6  .7947  .5374  .1417  .0329 Uiso d . . 1.00
  H7  .6539  .7330  .1785  .0342 Uiso d . . 1.00
  H8  .5525  .5056  .0288  .0355 Uiso d . . 1.00
  H9a  .7698  .8712  .0215  .0443 Uiso d . . 1.00
  H9b  .6945  .7628  -.0695  .0443 Uiso d . . 1.00
  H11  .4260  .5098  .2557  .0393 Uiso d . . 1.00
  H13a  .3282  .2273  .2316  .0570 Uiso d . . 1.00
  H13b  .4750  .2884  .1514  .0570 Uiso d . . 1.00
  H13c  .3244  .3240  .1395  .0570 Uiso d . . 1.00
  H14a  .9462  .6053  -.1043  .0735 Uiso d . . 1.00
  H14b  .7846  .5726  -.1434  .0735 Uiso d . . 1.00
  H15a 1.0735  .9046  .3434  .0532 Uiso d . . 1.00
  H15b 1.2483  .8922  .3311  .0532 Uiso d . . 1.00
  H30 1.2997  .6331  .1473  .0646 Uiso d . . 1.00
  H80  .4085  .6212  -.0106  .0443 Uiso d . . 1.00
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
  O3  .078(2)  .110(3)  .044(2)  .076(2)  .021(2)  .024(2)
  O6  .041(2)  .055(2)  .0327(14)  .0195(14)  .0000(12)  .0124(13)
  O8  .043(2)  .067(2)  .0329(14)  .0361(14)  -.0068(12)  -.0058(13)
  O12  .054(2)  .109(3)  .040(2)  .018(2)  .005(2)  .030(2)
  C1  .041(2)  .041(2)  .038(2)  .022(2)  .011(2)  .016(2)
  C2  .056(3)  .071(3)  .040(2)  .047(2)  .020(2)  .017(2)
  C3  .038(2)  .059(3)  .049(2)  .027(2)  .011(2)  .016(2)
  C4  .036(2)  .036(2)  .045(2)  .017(2)  .004(2)  .006(2)
  C5  .036(2)  .037(2)  .036(2)  .022(2)  .001(2)  .002(2)
  C6  .035(2)  .034(2)  .026(2)  .019(2)  .0031(14)  .0035(14)
  C7  .038(2)  .038(2)  .027(2)  .022(2)  .003(2)  .0021(15)
  C8  .039(2)  .040(2)  .031(2)  .025(2)  -.001(2)  -.003(2)
  C9  .047(2)  .056(2)  .031(2)  .030(2)  .002(2)  .012(2)
  C10  .046(2)  .057(3)  .037(2)  .028(2)  .011(2)  .014(2)
  C11  .035(2)  .045(2)  .031(2)  .019(2)  .005(2)  .000(2)
  C12  .041(2)  .049(2)  .039(2)  .019(2)  .006(2)  .010(2)
  C13  .054(3)  .040(2)  .053(3)  .011(2)  .002(2)  -.002(2)
  C14  .076(4)  .111(5)  .048(3)  .060(4)  .007(3)  -.013(3)
  C15  .041(2)  .054(3)  .062(3)  .028(2)  -.006(2)  -.008(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O3 C3 . . 1.429(5) no
  O6 C6 . . 1.457(4) no
  O6 C12 . . 1.355(5) no
  O8 C8 . . 1.430(4) no
  O12 C12 . . 1.197(5) no
  C1 C2 . . 1.520(6) yes
  C1 C5 . . 1.566(5) yes
  C1 C10 . . 1.510(7) yes
  C2 C3 . . 1.513(7) yes
  C3 C4 . . 1.519(6) no
  C4 C5 . . 1.518(6) no
  C4 C15 . . 1.308(6) no
  C5 C6 . . 1.529(5) no
  C6 C7 . . 1.531(5) no
  C7 C8 . . 1.525(5) no
  C7 C11 . . 1.533(5) no
  C8 C9 . . 1.532(5) no
  C9 C10 . . 1.519(6) yes
  C10 C14 . . 1.299(7) no
  C11 C12 . . 1.506(6) no
  C11 C13 . . 1.523(6) no
  O3 H30 . .  .917 no
  O8 H80 . .  .880 no
  C1 H1 . .  .813 no
  C2 H2a . .  .908 no
  C2 H2b . .  .972 no
  C3 H3 . . 1.011 no
  C5 H5 . . 1.034 no
  C6 H6 . .  .938 no
  C7 H7 . .  .939 no
  C8 H8 . .  .969 no
  C9 H9a . . 1.049 no
  C9 H9b . .  .917 no
  C11 H11 . .  .944 no
  C13 H13a . . 1.025 no
  C13 H13b . .  .930 no
  C13 H13c . .  .962 no
  C14 H14a . .  .852 no
  C14 H14b . . 1.005 no
  C15 H15a . . 1.013 no
  C15 H15b . .  .989 no