#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010274.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_2010274
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1966
_journal_page_last  1967
_publ_section_title
;
Honokiol
;
loop_
_publ_author_name
  'Michael J. Fullmer'
  'R. Curtis Haltiwanger'
  'Nelson Troupe'
  'Drake S. Eggleston'
_chemical_formula_sum  'C18 H18 O2'
_chemical_formula_structural  'C18 H18 O2'
_chemical_formula_weight  266.34
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_cell_length_a  12.572(3)
_cell_length_b  14.442(3)
_cell_length_c  7.9160(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.460(10)
_cell_angle_gamma  90.00
_cell_volume  1432.9(8)
_cell_formula_units_z  4
_cell_measurement_temperature  223
_exptl_crystal_density_diffrn  1.235
_refine_ls_R_factor_obs  0.041
_refine_ls_wR_factor_obs  0.049
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
  O1 0.0484(2) 0.16400(10)
  0.4192(2) 0.0300(10)
  Uani ?
  O10 0.0293(2) -0.17780(10)
  -0.0745(2) 0.0310(10)
  Uani ?
  C1 0.1581(2) 0.1591(2) 0.4552(3) 0.0250(10)
  Uani ?
  C2 0.2098(2) 0.2218(2) 0.5661(3) 0.032(2) Uani ?
  C3 0.3188(3) 0.2187(2) 0.5976(4) 0.037(2) Uani ?
  C4 0.3796(2) 0.1523(2) 0.5204(4) 0.033(2) Uani ?
  C5 0.3260(2) 0.0901(2) 0.4108(4) 0.032(2) Uani ?
  C6 0.2150(2) 0.0913(2) 0.3745(3) 0.0250(10)
  Uani ?
  C7 0.1641(2) 0.0231(2) 0.2536(3) 0.0230(10)
  Uani ?
  C8 0.1962(2) 0.0162(2) 0.0900(3) 0.0270(10)
  Uani ?
  C9 0.1524(2) -0.0492(2) -0.0266(3) 0.0250(10)
  Uani ?
  C10 0.0753(2) -0.1086(2) 0.0277(3) 0.0240(10)
  Uani ?
  C11 0.0415(2) -0.1029(2) 0.1893(3) 0.029(2) Uani ?
  C12 0.0858(2) -0.0372(2) 0.3013(3) 0.0260(10)
  Uani ?
  C13 0.4994(3) 0.1495(2) 0.5530(5) 0.052(2) Uani ?
  C14 0.5414(3) 0.1224(3) 0.7282(5) 0.064(2) Uani ?
  C15 0.4855(4) 0.1014(3) 0.8540(5) 0.082(3) Uani ?
  C16 0.1878(3) -0.0531(2) -0.2054(3) 0.034(2) Uani ?
  C17 0.2567(3) -0.1342(3) -0.2362(4) 0.045(2) Uani ?
  C18 0.2428(3) -0.1920(3) -0.3623(5) 0.066(2) Uani ?
  HO1 0.023(3) 0.222(3) 0.482(5) 0.060(10)
  Uiso ?
  HO10 0.019(3) -0.160(3) -0.187(5) 0.060(10)
  Uiso ?
  H1 0.1662 0.2696 0.6224 0.0393 Uiso calc
  H2 0.3552 0.2647 0.6778 0.0480 Uiso calc
  H3 0.3682 0.0421 0.3557 0.0400 Uiso calc
  H4 0.2527 0.0590 0.0536 0.0351 Uiso calc
  H5 -0.0139 -0.1461 0.2247 0.0352 Uiso calc
  H6 0.0605 -0.0330 0.4176 0.0319 Uiso calc
  H7 0.5277 0.2129 0.5306 0.0682 Uiso calc
  H8 0.5281 0.1046 0.4717 0.0682 Uiso calc
  H9 0.6196 0.1195 0.7508 0.0840 Uiso calc
  H10 0.5220 0.1056 0.9694 0.0990 Uiso calc
  H11 0.4123 0.0804 0.8310 0.0990 Uiso calc
  H12 0.2274 0.0049 -0.2274 0.0427 Uiso calc
  H13 0.1224 -0.0571 -0.2862 0.0427 Uiso calc
  H14 0.3212 -0.1444 -0.1543 0.0572 Uiso calc
  H15 0.3053 -0.2214 -0.4126 0.0806 Uiso calc
  H16 0.1686 -0.2078 -0.4092 0.0806 Uiso calc
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 0.0300(10)
  0.0300(10)
  0.0293(9) 0.0041(9) -0.0008(9) -0.0037(9)
  O10 0.0420(10)
  0.0270(10)
  0.0260(9) -0.0080(10)
  -0.0010(9) -0.0010(9)
  C1 0.029(2) 0.025(2) 0.0210(10)
  0.0020(10)
  0.0010(10)
  0.0050(10)
  C2 0.038(2) 0.031(2) 0.0270(10)
  0.004(2)  0.0000(10)
  -0.0080(10)
  C3 0.041(2) 0.034(2) 0.036(2) 0.001(2) -0.0080(10)
  -0.0090(10)
  C4 0.031(2) 0.032(2) 0.036(2)  0.0000(10)
  -0.0050(10)
  -0.0020(10)
  C5 0.037(2) 0.027(2) 0.0340(10)
  0.005(2) 0.0030(10)
  -0.0020(10)
  C6 0.031(2) 0.0230(10)
  0.0210(10)
  0.0030(10)
  0.0010(10)
  0.0030(10)
  C7 0.030(2) 0.0190(10)
  0.0220(10)
  0.0040(10)
  -0.0010(10)
  0.0000(10)
  C8 0.029(2) 0.022(2) 0.0310(10)
  -0.0010(10)
  0.0030(10)
  0.0000(10)
  C9 0.030(2) 0.0230(10)
  0.0240(10)
  0.0020(10)
  0.0070(10)
  0.0010(10)
  C10 0.029(2) 0.0200(10)
  0.0250(10)
  0.0030(10)
  -0.0030(10)
  -0.0010(10)
  C11 0.035(2) 0.029(2) 0.0230(10)
  -0.0020(10)
  0.0030(10)
  0.0020(10)
  C12 0.035(2) 0.026(2) 0.0190(10)
  0.0040(10)
  0.0050(10)
  -0.0010(10)
  C13 0.035(2) 0.046(2) 0.074(2) 0.001(2) -0.008(2) -0.012(2)
  C14 0.052(2) 0.042(2) 0.093(3) 0.011(2) -0.034(2) -0.021(2)
  C15 0.097(3) 0.063(3) 0.078(3) -0.006(3) -0.039(2) 0.004(2)
  C16 0.049(2) 0.033(2) 0.0250(10)
  -0.007(2) 0.0100(10)
  -0.0070(10)
  C17 0.039(2) 0.076(2) 0.0300(10)
  0.009(2) 0.0070(10)
  -0.009(2)
  C18 0.060(2) 0.066(3) 0.074(2) -0.001(2) 0.025(2) -0.011(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 1.389(3) yes
  O1 HO1 1.04(4) no
  O10 C10 1.384(3) yes
  O10 HO10 0.93(4) no
  C1 C2 1.387(3) yes
  C1 C6 1.396(3) yes
  C2 C3 1.374(4) yes
  C2 H1 1.007(2) no
  C3 C4 1.397(4) yes
  C3 H2 1.004(3) no
  C4 C5 1.386(4) yes
  C4 C13 1.508(4) yes
  C5 C6 1.403(4) yes
  C5 H3 0.995(2) no
  C6 C7 1.483(3) yes
  C7 C8 1.390(3) yes
  C7 C12 1.388(3) yes
  C8 C9 1.404(3) yes
  C8 H4 1.001(2) no
  C9 C10 1.387(3) yes
  C9 C16 1.517(3) yes
  C10 C11 1.382(3) yes
  C11 C12 1.386(3) yes
  C11 H5 0.992(2) no
  C12 H6 0.999(2) no
  C13 C14 1.497(5) yes
  C13 H7 1.004(3) no
  C13 H8 1.001(3) no
  C14 C15 1.299(5) yes
  C14 H9 0.986(3) no
  C15 H10 0.992(4) no
  C15 H11 0.973(4) no
  C16 C17 1.488(4) yes
  C16 H12 0.997(3) no
  C16 H13 1.003(3) no
  C17 C18 1.303(4) yes
  C17 H14 1.009(3) no
  C18 H15 1.003(3) no
  C18 H16 1.003(4) no