#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007312.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_2007312
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  837
_journal_page_last  840
_publ_section_title
;
Lignin Model Compounds: 4,4'-O-Dimethyldehydrodiacetovanillone and
4,4'-O-Diethyldehydrodiacetovanillone
;
loop_
_publ_author_name
  "Ferreira, M\'arcia A."
  "Costa, M\'arcia D. D."
  'Mendes, Isolda M. C.'
  'Drumond, Mariza G.'
  "Pil\'o-Veloso, Dorila"
  'Fernandes, Nelson G.'
_chemical_formula_sum  'C20 H22 O6'
_chemical_formula_weight  358.38
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,  y,  z'
  '-x,  y,  1/2-z'
  '-x,  -y,  -z'
  ' x,  -y,  1/2+z'
  ' 1/2+x,  1/2+y,  z'
  ' 1/2-x,  1/2+y,  1/2-z'
  ' 1/2-x,  1/2-y, -z'
  ' 1/2+x,  1/2-y,  1/2+z'
_cell_length_a  20.090(2)
_cell_length_b  7.0879(6)
_cell_length_c  15.4140(10)
_cell_angle_alpha  90.0
_cell_angle_beta  124.513(4)
_cell_angle_gamma  90.0
_cell_volume  1808.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.316
_diffrn_ambient_temperature  298
_refine_ls_R_factor_obs  .0602
_refine_ls_wR_factor_obs  .0886
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
_atom_site_calc_attached_atom
_atom_site_type_symbol
  O1 .15299(8) -.5607(2) .63677(9)  .080(2) Uani ? ? O
  O2 .20482(6) .0343(2) .49644(7)  .0520(10)
  Uani ? ? O
  O3 .08664(6) .04020(10)
  .29296(8)  .0490(10)
  Uani ? ? O
  C1 .10022(8) -.4073(2) .47560(10)
  .043(2) Uani ? ? C
  C2 .15588(8) -.2608(2) .52120(10)
  .044(2) Uani ? ? C
  C3 .15227(8) -.1137(2) .46100(10)
  .041(2) Uani ? ? C
  C4 .09018(8) -.1074(2) .35220(10)
  .040(2) Uani ? ? C
  C5 .03295(7) -.2494(2) .30725(9)  .039(2) Uani ? ? C
  C6 .03920(8) -.3999(2) .36880(10)
  .042(2) Uani ? ? C
  C7 .10697(9) -.5684(2) .54170(10)
  .053(2) Uani ? ? C
  C8 .05640(10)
  -.7381(3) .49000(10)
  .061(3) Uani ? ? C
  C9 .26830(10)
  .0388(3) .60650(10)
  .058(2) Uani ? ? C
  C10 .13700(10)
  .0184(3) .2560(2)  .066(3) Uani ? ? C
  H2 .1930(9) -.266(2) .5940(10)
  .04987(3) Uiso ? ? H
  H6 -.0011(9) -.501(2) .3390(10)
  .04987(3) Uiso ? ? H
  H8A .0720(10)
  -.838(3) .5400(10)
  .08693(2) Uiso ? ? H
  H8B -.0010(10)
  -.716(3) .4640(10)
  .08693(2) Uiso ? ? H
  H8C .0570(10)
  -.784(3) .436(2)  .08693(2) Uiso ? ? H
  H9A .2980(10)
  .154(3) .611(2)  .08693(2) Uiso ? ? H
  H9B .2420(10)
  .056(3) .650(2)  .08693(2) Uiso ? ? H
  H9C .2980(10)
  -.082(3) .6310(10)
  .08693(2) Uiso ? ? H
  H10A .1280(10)
  .127(3) .207(2)  .08693(2) Uiso ? ? H
  H10B .1930(10)
  .020(3) .3110(10)
  .08693(2) Uiso ? ? H
  H10C .1260(10)
  -.108(3) .215(2)  .08693(2) Uiso ? ? 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
_atom_site_aniso_type_symbol
  O1 .0794(9) .1100(10)
  .0393(6) -.0133(8) .0150(6) .0192(7) O
  O2 .0412(6) .0577(7) .0394(5) -.0064(5) .0084(5) -.0103(5) O
  O3 .0409(6) .0508(6) .0442(5) .0014(5) .0160(5) .0054(5) O
  C1 .0358(7) .0561(9) .0334(7) .0077(6) .0164(6) .0026(6) C
  C2 .0350(7) .0600(9) .0295(6) .0093(7) .0107(6) -.0008(7) C
  C3 .0310(6) .0483(8) .0342(7) .0030(6) .0107(6) -.0075(6) C
  C4 .0327(7) .0454(8) .0339(7) .0047(6) .0132(6) -.0005(6) C
  C5 .0307(7) .0480(8) .0292(6) .0044(6) .0097(5) .0003(6) C
  C6 .0331(7) .0510(8) .0347(6) .0011(6) .0134(6) .0001(6) C
  C7 .0440(8) .0720(10)
  .0427(8) .0127(7) .0222(7) .0133(7) C
  C8 .071(2) .0560(10)
  .0600(10)
  .0104(9) .0390(10)
  .0103(8) C
  C9 .0441(9) .0700(10)
  .0410(8) -.0045(8) .0071(7) -.0171(8) C
  C10 .0750(10)
  .0730(10)
  .0610(10)
  -.0040(10)
  .0430(10)
  .0000(10)
  C
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
  O1 C7 . . 1.212(2) yes
  O2 C3 . . 1.364(2) yes
  O2 C9 . . 1.434(2) yes
  O3 C4 . . 1.364(2) yes
  O3 C10 . . 1.423(2) yes
  C1 C2 . . 1.390(2) yes
  C1 C6 . . 1.389(2) yes
  C1 C7 . . 1.485(2) yes
  C2 C3 . . 1.369(2) yes
  C2 H2 . .  .94(2) ?
  C3 C4 . . 1.415(2) yes
  C4 C5 . . 1.383(2) yes
  C5 C5 . 2 1.490(2) yes
  C5 C6 . . 1.384(2) yes
  C6 H6 . . .98(2) ?
  C7 C8 . . 1.482(3) yes
  C8 H8A . . .96(2) ?
  C8 H8B . . .99(2) ?
  C8 H8C . . .89(2) ?
  C9 H9A . . .99(2) ?
  C9 H9B . . 1.07(2) ?
  C9 H9C . . .99(2) ?
  C10 H10A . . 1.02(2) ?
  C10 H10B . . .96(2) ?
  C10 H10C . . 1.05(2) ?