#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013325.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_2013325
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o199
_journal_page_last  o201
_publ_section_title
;
The fungal metabolite austdiol
;
loop_
_publ_author_name
  'Lo Presti, Leonardo'
  'Soave, Raffaella'
  'Destro, Riccardo'
_chemical_name_common  austdiol
_chemical_formula_moiety  'C12 H12 O5'
_chemical_formula_sum  'C12 H12 O5'
_chemical_formula_iupac  'C12 H12 O5'
_chemical_formula_weight  236.22
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z'
  'x+1/2, -y+1/2, -z'
_cell_length_a  8.4480(10)
_cell_length_b  19.9380(10)
_cell_length_c  6.4280(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1082.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  290(2)
_exptl_crystal_density_diffrn  1.449
_exptl_crystal_density_meas  1.451
_diffrn_ambient_temperature  290(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 0.63584(16) 0.24079(7) 0.2545(3) 0.0471(4) Uani d . 1 . . O
  O2 0.03004(16) 0.18916(7) 0.2257(3) 0.0420(4) Uani d . 1 . . O
  O3 0.4960(2) 0.43060(8) 0.3096(5) 0.0858(8) Uani d . 1 . . O
  O4 0.21085(19) 0.48240(7) 0.2953(4) 0.0563(5) Uani d . 1 . . O
  O5 -0.05386(16) 0.38911(8) 0.2661(4) 0.0580(5) Uani d . 1 . . O
  C1 0.0107(2) 0.25620(10) 0.2526(3) 0.0387(4) Uani d . 1 . . C
  C3 0.1789(2) 0.16363(9) 0.2255(4) 0.0396(5) Uani d . 1 . . C
  C4 0.3066(2) 0.20359(9) 0.2405(4) 0.0378(4) Uani d . 1 . . C
  C4A 0.2913(2) 0.27448(9) 0.2595(3) 0.0324(4) Uani d . 1 . . C
  C5 0.4200(2) 0.31856(9) 0.2679(3) 0.0367(5) Uani d . 1 . . C
  C6 0.3927(2) 0.38942(10) 0.2736(4) 0.0469(5) Uani d . 1 . . C
  C7 0.2269(2) 0.41612(10) 0.2154(4) 0.0417(5) Uani d . 1 . . C
  C8 0.1033(2) 0.37207(10) 0.3222(4) 0.0407(5) Uani d . 1 . . C
  C8A 0.1314(2) 0.29917(9) 0.2728(3) 0.0334(4) Uani d . 1 . . C
  C9 0.1811(4) 0.08944(11) 0.2036(6) 0.0556(6) Uani d . 1 . . C
  C10 0.5850(2) 0.29765(11) 0.2647(4) 0.0403(5) Uani d . 1 . . C
  C11 0.2096(3) 0.41641(14) -0.0188(5) 0.0557(6) Uani d . 1 . . C
  H1 -0.095(3) 0.2686(12) 0.240(4) 0.052(7) Uiso d . 1 . . H
  H4 0.413(2) 0.1814(10) 0.227(4) 0.036(6) Uiso d . 1 . . H
  H8 0.115(2) 0.3780(10) 0.482(4) 0.038(5) Uiso d . 1 . . H
  H9A 0.137(5) 0.079(2) 0.063(8) 0.123(16) Uiso d . 1 . . H
  H9B 0.282(4) 0.0718(15) 0.200(5) 0.074(9) Uiso d . 1 . . H
  H9C 0.123(4) 0.0691(15) 0.302(5) 0.072(9) Uiso d . 1 . . H
  H10 0.661(3) 0.3347(13) 0.259(4) 0.055(7) Uiso d . 1 . . H
  H11A 0.107(4) 0.4372(14) -0.053(5) 0.061(8) Uiso d . 1 . . H
  H11B 0.207(3) 0.3751(14) -0.071(4) 0.059(8) Uiso d . 1 . . H
  H11C 0.292(4) 0.4403(15) -0.076(5) 0.073(10) Uiso d . 1 . . H
  H04 0.309(4) 0.4977(16) 0.303(5) 0.068(8) Uiso d . 1 . . H
  H05 -0.074(4) 0.4323(16) 0.287(6) 0.080(10) 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 0.0308(7) 0.0453(8) 0.0652(10) 0.0076(6) -0.0014(8) 0.0030(8)
  O2 0.0328(7) 0.0330(7) 0.0602(9) -0.0033(5) -0.0006(7) -0.0014(7)
  O3 0.0429(9) 0.0382(9) 0.176(2) -0.0082(7) -0.0270(16) -0.0076(12)
  O4 0.0412(8) 0.0290(7) 0.0987(14) 0.0018(6) -0.0049(9) -0.0079(8)
  O5 0.0302(7) 0.0361(8) 0.1077(15) 0.0060(6) -0.0020(10) -0.0039(11)
  C1 0.0287(9) 0.0353(9) 0.0521(12) 0.0021(7) 0.0000(11) 0.0039(10)
  C3 0.0356(9) 0.0344(9) 0.0487(12) 0.0023(7) 0.0003(10) 0.0010(9)
  C4 0.0310(9) 0.0326(8) 0.0497(11) 0.0040(7) -0.0022(10) -0.0002(9)
  C4A 0.0291(8) 0.0325(8) 0.0355(9) 0.0010(7) -0.0007(8) 0.0022(8)
  C5 0.0266(8) 0.0353(9) 0.0482(12) 0.0009(7) -0.0038(9) 0.0025(9)
  C6 0.0309(9) 0.0347(10) 0.0752(16) -0.0031(8) -0.0034(11) 0.0012(11)
  C7 0.0321(9) 0.0291(8) 0.0639(14) 0.0029(7) -0.0021(10) 0.0006(9)
  C8 0.0310(9) 0.0334(9) 0.0577(13) 0.0018(8) 0.0024(9) -0.0020(10)
  C8A 0.0291(8) 0.0312(8) 0.0400(10) 0.0020(7) -0.0002(9) 0.0021(8)
  C9 0.0544(14) 0.0315(10) 0.0809(18) 0.0000(10) 0.0012(15) -0.0025(12)
  C10 0.0283(9) 0.0431(10) 0.0495(12) -0.0011(8) -0.0034(10) 0.0046(11)
  C11 0.0550(16) 0.0435(12) 0.0685(16) 0.0022(12) 0.0011(13) 0.0132(13)
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
  O2 C3 . 1.357(2) yes
  O2 C1 . 1.358(2) yes
  O1 C10 . 1.214(3) yes
  O3 C6 . 1.221(3) yes
  O4 C7 . 1.424(2) yes
  O4 H04 . 0.88(3) no
  O5 C8 . 1.417(2) yes
  O5 H05 . 0.89(3) no
  C3 C4 . 1.345(3) no
  C3 C9 . 1.486(3) yes
  C4 C4A . 1.425(2) no
  C4 H4 . 1.00(2) no
  C4A C5 . 1.399(2) no
  C4A C8A . 1.441(2) no
  C5 C6 . 1.432(3) no
  C5 C10 . 1.455(2) no
  C6 C7 . 1.544(3) no
  C7 C11 . 1.512(4) yes
  C7 C8 . 1.528(3) no
  C8 C8A . 1.507(3) no
  C8 H8 . 1.04(2) no
  C8A C1 . 1.338(3) no
  C1 H1 . 0.93(3) no
  C9 H9A . 1.00(5) no
  C9 H9B . 0.92(3) no
  C9 H9C . 0.90(3) no
  C10 H10 . 0.98(3) no
  C11 H11A . 0.99(3) no
  C11 H11B . 0.89(3) no
  C11 H11C . 0.92(3) no
_cod_database_code 2013325