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#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008323.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_2008323
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  559
_journal_page_last  561
_publ_section_title
;
Diosbulbin B, a constituent of Dioscorea pentaphylla
;
loop_
_publ_author_name
  'Singh, Amarjit'
  'Parmar, Virinder S.'
  'Errington, William'
  'Howarth, Oliver W.'
  'Lawrie, Stephen'
_chemical_name_common  Diosbulbin-B
_chemical_formula_sum  'C19 H20 O6'
_chemical_formula_weight  344.35
_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, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  8.915(4)
_cell_length_b  10.623(4)
_cell_length_c  17.243(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1633.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  190(2)
_exptl_crystal_density_diffrn  1.401
_diffrn_ambient_temperature  190(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 0.2389(2) 0.92433(19) 0.61399(12) 0.0447(5) Uani d . 1 . . O
  O2 0.0941(3) 0.7996(2) 0.68594(15) 0.0614(7) Uani d . 1 . . O
  O3 0.3896(2) 0.86110(17) 0.89606(12) 0.0415(5) Uani d . 1 . . O
  O4 0.16591(19) 0.92667(17) 0.85451(11) 0.0371(5) Uani d . 1 . . O
  O5 0.44260(19) 1.11590(16) 0.94399(9) 0.0308(4) Uani d . 1 . . O
  O6 0.9099(2) 1.01694(18) 1.01976(11) 0.0413(5) Uani d . 1 . . O
  C1 0.3599(3) 1.1160(3) 0.65927(14) 0.0364(7) Uani d . 1 . . C
  H1A 0.3586 1.2089 0.6554 0.044 Uiso calc R 1 . . H
  H1B 0.4629 1.0867 0.6478 0.044 Uiso calc R 1 . . H
  C2 0.2509(3) 1.0602(3) 0.60041(16) 0.0411(7) Uani d . 1 . . C
  H2 0.2840 1.0784 0.5461 0.049 Uiso calc R 1 . . H
  C3 0.0912(3) 1.1038(3) 0.61381(17) 0.0463(8) Uani d . 1 . . C
  H3A 0.0240 1.0798 0.5705 0.056 Uiso calc R 1 . . H
  H3B 0.0852 1.1958 0.6226 0.056 Uiso calc R 1 . . H
  C4 0.0577(3) 1.0293(3) 0.68739(16) 0.0388(7) Uani d . 1 . . C
  H4 -0.0523 1.0231 0.6981 0.047 Uiso calc R 1 . . H
  C5 0.1448(3) 1.0907(2) 0.75517(14) 0.0305(6) Uani d . 1 . . C
  H5 0.1237 1.1830 0.7519 0.037 Uiso calc R 1 . . H
  C6 0.1009(3) 1.0505(3) 0.83779(15) 0.0347(6) Uani d . 1 . . C
  H6 -0.0105 1.0496 0.8445 0.042 Uiso calc R 1 . . H
  C7 0.1758(3) 1.1341(3) 0.89831(15) 0.0342(6) Uani d . 1 . . C
  H7A 0.1637 1.2247 0.8866 0.041 Uiso calc R 1 . . H
  H7B 0.1395 1.1163 0.9514 0.041 Uiso calc R 1 . . H
  C8 0.3354(3) 1.0892(2) 0.88572(14) 0.0274(5) Uani d . 1 . . C
  C9 0.4016(3) 1.1385(2) 0.80846(14) 0.0259(6) Uani d . 1 . . C
  C10 0.3158(3) 1.0759(2) 0.74168(13) 0.0264(6) Uani d . 1 . . C
  H10 0.3375 0.9837 0.7453 0.032 Uiso calc R 1 . . H
  C11 0.5652(3) 1.0994(2) 0.82115(14) 0.0290(6) Uani d . 1 . . C
  H11A 0.6339 1.1475 0.7871 0.035 Uiso calc R 1 . . H
  H11B 0.5795 1.0082 0.8118 0.035 Uiso calc R 1 . . H
  C12 0.5894(3) 1.1328(2) 0.90704(14) 0.0281(6) Uani d . 1 . . C
  H12 0.6168 1.2239 0.9103 0.034 Uiso calc R 1 . . H
  C13 0.7051(3) 1.0592(2) 0.94975(15) 0.0282(6) Uani d . 1 . . C
  C14 0.7142(3) 0.9268(3) 0.96273(16) 0.0364(7) Uani d . 1 . . C
  H14 0.6455 0.8648 0.9449 0.044 Uiso calc R 1 . . H
  C15 0.8382(3) 0.9064(3) 1.00485(16) 0.0411(7) Uani d . 1 . . C
  H15 0.8714 0.8260 1.0219 0.049 Uiso calc R 1 . . H
  C16 0.8253(3) 1.1086(3) 0.98565(15) 0.0337(6) Uani d . 1 . . C
  H16 0.8484 1.1959 0.9871 0.040 Uiso calc R 1 . . H
  C17 0.1253(3) 0.9038(3) 0.66522(18) 0.0439(7) Uani d . 1 . . C
  C18 0.3072(3) 0.9464(3) 0.87992(15) 0.0310(6) Uani d . 1 . . C
  C19 0.3937(3) 1.2831(2) 0.80351(16) 0.0361(7) Uani d . 1 . . C
  H19A 0.4248 1.3196 0.8532 0.054 Uiso calc R 1 . . H
  H19B 0.2906 1.3089 0.7919 0.054 Uiso calc R 1 . . H
  H19C 0.4608 1.3127 0.7623 0.054 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 0.0483(12) 0.0438(13) 0.0420(11) 0.0002(10) -0.0039(10) -0.0142(10)
  O2 0.0620(15) 0.0424(14) 0.0797(17) -0.0163(12) -0.0030(14) -0.0111(12)
  O3 0.0428(11) 0.0298(10) 0.0520(13) 0.0011(10) -0.0017(10) 0.0107(10)
  O4 0.0326(10) 0.0351(10) 0.0435(11) -0.0047(9) 0.0013(9) 0.0062(9)
  O5 0.0321(10) 0.0373(11) 0.0228(9) 0.0035(8) 0.0021(8) -0.0030(8)
  O6 0.0387(12) 0.0426(12) 0.0427(12) 0.0006(9) -0.0113(10) -0.0011(9)
  C1 0.0441(16) 0.0377(16) 0.0274(14) -0.0019(13) -0.0010(13) 0.0018(13)
  C2 0.0507(18) 0.0451(17) 0.0275(15) 0.0001(14) -0.0050(14) 0.0001(14)
  C3 0.0493(17) 0.0514(19) 0.0381(16) 0.0070(15) -0.0138(15) -0.0038(15)
  C4 0.0305(15) 0.0437(18) 0.0422(17) 0.0024(13) -0.0079(14) -0.0048(14)
  C5 0.0309(14) 0.0295(14) 0.0311(14) 0.0028(11) -0.0020(11) -0.0026(12)
  C6 0.0258(13) 0.0416(16) 0.0368(16) 0.0047(12) 0.0036(13) 0.0033(13)
  C7 0.0328(14) 0.0412(16) 0.0286(15) 0.0061(13) 0.0057(12) 0.0013(13)
  C8 0.0285(12) 0.0289(13) 0.0248(12) 0.0015(11) 0.0011(11) -0.0005(12)
  C9 0.0329(14) 0.0216(13) 0.0232(13) -0.0004(12) 0.0017(11) -0.0009(11)
  C10 0.0298(14) 0.0258(13) 0.0236(13) 0.0007(11) 0.0027(11) 0.0001(11)
  C11 0.0316(14) 0.0300(14) 0.0255(13) -0.0040(11) 0.0055(11) -0.0009(11)
  C12 0.0299(14) 0.0250(13) 0.0294(14) -0.0030(11) 0.0000(12) -0.0027(11)
  C13 0.0301(14) 0.0292(14) 0.0252(13) -0.0004(11) 0.0011(12) -0.0058(11)
  C14 0.0394(16) 0.0321(15) 0.0376(16) 0.0006(13) -0.0048(13) -0.0010(13)
  C15 0.0471(17) 0.0333(16) 0.0427(17) 0.0050(14) -0.0030(15) 0.0015(13)
  C16 0.0379(15) 0.0305(15) 0.0326(15) 0.0021(13) 0.0002(13) -0.0021(12)
  C17 0.0368(16) 0.0460(19) 0.0488(18) -0.0078(14) -0.0101(15) -0.0092(16)
  C18 0.0315(14) 0.0347(15) 0.0269(14) -0.0012(12) 0.0059(12) 0.0064(12)
  C19 0.0480(17) 0.0268(15) 0.0336(15) -0.0006(13) -0.0040(14) 0.0018(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
  O1 C17 . 1.362(4) ?
  O1 C2 . 1.467(4) ?
  O2 C17 . 1.196(4) ?
  O3 C18 . 1.199(3) ?
  O4 C18 . 1.350(3) ?
  O4 C6 . 1.466(3) ?
  O5 C8 . 1.416(3) ?
  O5 C12 . 1.467(3) ?
  O6 C15 . 1.362(3) ?
  O6 C16 . 1.365(3) ?
  C1 C2 . 1.524(4) ?
  C1 C10 . 1.535(3) ?
  C2 C3 . 1.515(4) ?
  C3 C4 . 1.525(4) ?
  C4 C17 . 1.512(4) ?
  C4 C5 . 1.547(4) ?
  C5 C6 . 1.538(4) ?
  C5 C10 . 1.550(4) ?
  C6 C7 . 1.524(4) ?
  C7 C8 . 1.516(4) ?
  C8 C18 . 1.541(4) ?
  C8 C9 . 1.548(3) ?
  C9 C11 . 1.532(3) ?
  C9 C10 . 1.534(3) ?
  C9 C19 . 1.540(3) ?
  C11 C12 . 1.538(4) ?
  C12 C13 . 1.489(4) ?
  C13 C16 . 1.345(4) ?
  C13 C14 . 1.426(4) ?
  C14 C15 . 1.340(4) ?