#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200000.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_2200000
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2005
_journal_volume  61
_journal_page_first  o3800
_journal_page_last  o3801
_publ_section_title
;
Ricciocarpin A
;
loop_
_publ_author_name
  'Wang, Yanmei'
  'Tan, Geok-Kheng'
  'Koh, Lip-Lin'
  'Harrison, Leslie J.'
_chemical_name_common  'ricciocarpin A'
_chemical_formula_moiety  'C15 H20 O3'
_chemical_formula_sum  'C15 H20 O3'
_chemical_formula_iupac  'C15 H20 O3'
_chemical_formula_weight  248.31
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.5060(7)
_cell_length_b  7.4661(7)
_cell_length_c  10.7330(10)
_cell_angle_alpha  90.00
_cell_angle_beta  102.626(2)
_cell_angle_gamma  90.00
_cell_volume  665.13(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.240
_diffrn_ambient_temperature  295(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
  C12 0.1308(7) 0.8375(9) 0.1655(5) 0.0753(17) Uani d . 1 . . C
  H12 0.1156 0.7146 0.1553 0.090 Uiso calc R 1 . . H
  O2 0.1909(4) 0.6505(5) 0.3953(3) 0.0568(9) Uani d . 1 . . O
  O3 0.2200(5) 0.3919(5) 0.4919(4) 0.0828(12) Uani d . 1 . . O
  C1 0.2304(5) 0.6521(6) 0.6241(4) 0.0480(10) Uani d . 1 . . C
  H1 0.1259 0.7070 0.6247 0.058 Uiso calc R 1 . . H
  C2 0.2744(6) 0.5312(7) 0.7408(5) 0.0621(13) Uani d . 1 . . C
  H2A 0.3766 0.4729 0.7420 0.074 Uiso calc R 1 . . H
  H2B 0.1930 0.4390 0.7364 0.074 Uiso calc R 1 . . H
  C3 0.2867(6) 0.6402(8) 0.8626(4) 0.0607(13) Uani d . 1 . . C
  H3A 0.1808 0.6849 0.8664 0.073 Uiso calc R 1 . . H
  H3B 0.3237 0.5634 0.9360 0.073 Uiso calc R 1 . . H
  C4 0.4015(6) 0.7963(7) 0.8683(4) 0.0549(12) Uani d . 1 . . C
  H4A 0.5098 0.7499 0.8770 0.066 Uiso calc R 1 . . H
  H4B 0.3995 0.8663 0.9441 0.066 Uiso calc R 1 . . H
  C5 0.3636(5) 0.9201(6) 0.7518(4) 0.0468(10) Uani d . 1 . . C
  C6 0.3556(5) 0.8059(6) 0.6311(4) 0.0451(10) Uani d . 1 . . C
  H6 0.4612 0.7484 0.6407 0.054 Uiso calc R 1 . . H
  C7 0.3259(5) 0.9092(6) 0.5046(4) 0.0513(11) Uani d . 1 . . C
  H7A 0.3118 1.0352 0.5215 0.062 Uiso calc R 1 . . H
  H7B 0.4200 0.8981 0.4679 0.062 Uiso calc R 1 . . H
  C8 0.1800(5) 0.8437(6) 0.4090(4) 0.0479(10) Uani d . 1 . . C
  H8 0.0831 0.8717 0.4406 0.057 Uiso calc R 1 . . H
  C9 0.1637(5) 0.9238(7) 0.2790(4) 0.0497(11) Uani d . 1 . . C
  C10 0.1761(6) 1.1036(8) 0.2498(5) 0.0621(13) Uani d . 1 . . C
  H10 0.1979 1.1973 0.3082 0.075 Uiso calc R 1 . . H
  C11 0.1512(6) 1.1182(9) 0.1241(4) 0.0617(13) Uani d . 1 . . C
  H11 0.1529 1.2251 0.0799 0.074 Uiso calc R 1 . . H
  O1 0.1231(5) 0.9553(8) 0.0697(4) 0.0965(15) Uani d . 1 . . O
  C15 0.2133(6) 0.5519(6) 0.5018(5) 0.0530(12) Uani d . 1 . . C
  C13 0.5008(6) 1.0549(7) 0.7624(5) 0.0625(13) Uani d . 1 . . C
  H13A 0.5121 1.1212 0.8404 0.094 Uiso calc R 1 . . H
  H13B 0.4774 1.1359 0.6912 0.094 Uiso calc R 1 . . H
  H13C 0.5993 0.9924 0.7621 0.094 Uiso calc R 1 . . H
  C14 0.2076(6) 1.0222(7) 0.7479(5) 0.0562(12) Uani d . 1 . . C
  H14A 0.1831 1.0950 0.6724 0.084 Uiso calc R 1 . . H
  H14B 0.2199 1.0973 0.8220 0.084 Uiso calc R 1 . . H
  H14C 0.1215 0.9387 0.7469 0.084 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
  C12 0.102(4) 0.077(4) 0.043(3) 0.004(3) 0.008(3) -0.015(3)
  O2 0.066(2) 0.0516(19) 0.0534(18) -0.0056(16) 0.0156(15) -0.0151(17)
  O3 0.122(3) 0.045(2) 0.081(3) -0.004(2) 0.022(2) -0.017(2)
  C1 0.048(2) 0.044(2) 0.053(2) 0.001(2) 0.0106(19) -0.006(2)
  C2 0.068(3) 0.045(3) 0.071(3) -0.003(3) 0.013(3) 0.005(2)
  C3 0.070(3) 0.058(3) 0.053(3) 0.004(2) 0.010(2) 0.019(3)
  C4 0.058(3) 0.062(3) 0.043(2) 0.000(2) 0.005(2) -0.004(2)
  C5 0.052(2) 0.045(2) 0.042(2) 0.001(2) 0.0050(18) -0.004(2)
  C6 0.043(2) 0.043(3) 0.050(2) -0.0003(18) 0.0105(18) 0.000(2)
  C7 0.059(3) 0.051(3) 0.044(2) -0.014(2) 0.010(2) -0.009(2)
  C8 0.050(2) 0.048(2) 0.049(2) 0.004(2) 0.019(2) -0.009(2)
  C9 0.042(2) 0.063(3) 0.044(2) 0.002(2) 0.0101(18) -0.006(2)
  C10 0.062(3) 0.072(3) 0.052(3) -0.007(3) 0.011(2) -0.002(3)
  C11 0.064(3) 0.072(3) 0.045(3) -0.006(3) 0.004(2) 0.005(3)
  O1 0.110(3) 0.130(4) 0.047(2) 0.010(3) 0.012(2) -0.003(3)
  C15 0.060(3) 0.040(3) 0.063(3) -0.008(2) 0.020(2) -0.010(2)
  C13 0.072(3) 0.058(3) 0.052(3) -0.019(2) 0.000(2) -0.007(2)
  C14 0.071(3) 0.045(3) 0.055(3) 0.005(2) 0.019(2) -0.007(2)
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
  C12 O1 . 1.344(7) ?
  C12 C9 . 1.352(7) ?
  C12 H12 . 0.9300 ?
  O2 C15 . 1.338(6) ?
  O2 C8 . 1.455(6) ?
  O3 C15 . 1.201(6) ?
  C1 C15 . 1.490(6) ?
  C1 C2 . 1.523(7) ?
  C1 C6 . 1.557(6) ?
  C1 H1 . 0.9800 ?
  C2 C3 . 1.523(7) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C4 . 1.513(7) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.532(6) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C14 . 1.523(6) ?
  C5 C13 . 1.527(6) ?
  C5 C6 . 1.540(6) ?
  C6 C7 . 1.534(6) ?
  C6 H6 . 0.9800 ?
  C7 C8 . 1.508(6) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C9 . 1.496(6) ?
  C8 H8 . 0.9800 ?
  C9 C10 . 1.388(7) ?
  C10 C11 . 1.323(6) ?
  C10 H10 . 0.9300 ?
  C11 O1 . 1.348(8) ?
  C11 H11 . 0.9300 ?
  C13 H13A . 0.9600 ?
  C13 H13B . 0.9600 ?
  C13 H13C . 0.9600 ?
  C14 H14A . 0.9600 ?
  C14 H14B . 0.9600 ?
  C14 H14C . 0.9600 ?