#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006905.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_2006905
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  123
_journal_page_last  125
_publ_section_title
;
3-Acetoxy-6-hydroxy-2,4-dimethoxyacetophenone
;
loop_
_publ_author_name
  'Mukherjee, Shubhasish'
  'Parmar, Virinder S'
  'Errington, William'
_chemical_formula_sum  'C12 H14 O6'
_chemical_formula_weight  254.23
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
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'
  '-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  15.9349(6)
_cell_length_b  8.0535(3)
_cell_length_c  18.6618(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2394.90(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.410
_diffrn_ambient_temperature  180(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  .21450(7)  .27114(14)  .08347(6)  .0471(3) Uani d . 1 . . O
  O2  .01660(6)  .18320(12)  .22162(5)  .0334(3) Uani d . 1 . . O
  O3  .02001(6)  .30607(11)  .35934(5)  .0307(3) Uani d . 1 . . O
  O4  .06700(7)  .06016(15)  .39866(6)  .0519(3) Uani d . 1 . . O
  O5  .15719(7)  .45172(13)  .40927(5)  .0389(3) Uani d . 1 . . O
  O6  .29019(7)  .41327(14)  .18221(6)  .0401(3) Uani d . 1 . . O
  C1  .15158(9)  .29999(16)  .19614(7)  .0275(3) Uani d . 1 . . C
  C2  .08447(9)  .27199(16)  .24435(7)  .0267(3) Uani d . 1 . . C
  C3  .08947(8)  .32475(16)  .31401(7)  .0272(3) Uani d . 1 . . C
  C4  .16052(9)  .40612(17)  .33970(7)  .0286(3) Uani d . 1 . . C
  C5  .22777(9)  .43440(17)  .29437(8)  .0310(3) Uani d . 1 . . C
  H5  .2766  .4894  .3114  .037 Uiso calc R 1 . . H
  C6  .22286(9)  .38159(17)  .22403(8)  .0295(3) Uani d . 1 . . C
  C7  .15129(10)  .24810(18)  .12061(8)  .0337(4) Uani d . 1 . . C
  C8  .07691(11)  .1718(2)  .08490(9)  .0437(4) Uani d . 1 . . C
  H8A  .0899  .1506  .0344  .065 Uiso calc R 1 . . H
  H8B  .0291  .2479  .0881  .065 Uiso calc R 1 . . H
  H8C  .0629  .0670  .1087  .065 Uiso calc R 1 . . H
  C9  -.06426(9)  .2618(2)  .22573(9)  .0420(4) Uani d . 1 . . C
  H9A  -.0996  .2020  .2601  .063 Uiso calc R 1 . . H
  H9B  -.0909  .2599  .1784  .063 Uiso calc R 1 . . H
  H9C  -.0574  .3771  .2415  .063 Uiso calc R 1 . . H
  C10  .01423(10)  .16526(19)  .39867(8)  .0327(3) Uani d . 1 . . C
  C11  -.06661(10)  .1634(2)  .43894(9)  .0447(4) Uani d . 1 . . C
  H11A  -.1131  .1462  .4054  .067 Uiso calc R 1 . . H
  H11B  -.0740  .2697  .4637  .067 Uiso calc R 1 . . H
  H11C  -.0658  .0731  .4741  .067 Uiso calc R 1 . . H
  C12  .22985(11)  .5317(2)  .43907(9)  .0526(5) Uani d . 1 . . C
  H12A  .2785  .4581  .4345  .079 Uiso calc R 1 . . H
  H12B  .2199  .5560  .4898  .079 Uiso calc R 1 . . H
  H12C  .2407  .6354  .4132  .079 Uiso calc R 1 . . H
  H6  .2770(14)  .374(3)  .1376(12)  .089(8) 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  .0465(8)  .0563(7)  .0385(6)  -.0051(6)  .0145(5)  .0015(5)
  O2  .0243(6)  .0314(6)  .0444(6)  -.0032(4)  .0008(4)  -.0054(4)
  O3  .0268(6)  .0299(5)  .0352(6)  .0004(4)  .0072(4)  .0038(4)
  O4  .0427(8)  .0495(7)  .0636(8)  .0127(6)  .0125(6)  .0233(6)
  O5  .0368(6)  .0464(6)  .0336(6)  -.0079(5)  -.0015(4)  -.0048(5)
  O6  .0277(6)  .0486(7)  .0440(7)  -.0050(5)  .0096(5)  .0057(5)
  C1  .0273(8)  .0228(7)  .0323(8)  .0016(6)  .0026(6)  .0041(6)
  C2  .0229(8)  .0217(7)  .0353(8)  .0003(5)  .0005(6)  .0028(6)
  C3  .0237(8)  .0253(7)  .0327(8)  .0016(6)  .0066(6)  .0047(6)
  C4  .0282(8)  .0266(8)  .0311(8)  .0014(6)  -.0013(6)  .0019(6)
  C5  .0235(8)  .0284(7)  .0412(9)  -.0016(6)  -.0010(6)  .0027(6)
  C6  .0241(8)  .0272(7)  .0371(8)  .0021(6)  .0053(6)  .0068(6)
  C7  .0379(9)  .0280(7)  .0352(8)  .0051(6)  .0051(7)  .0053(6)
  C8  .0469(11)  .0497(10)  .0344(9)  -.0010(8)  .0005(7)  -.0060(7)
  C9  .0266(9)  .0456(10)  .0538(10)  -.0008(7)  -.0039(7)  -.0055(8)
  C10  .0312(9)  .0360(9)  .0308(8)  -.0018(7)  -.0008(6)  .0050(6)
  C11  .0350(10)  .0521(10)  .0469(10)  -.0020(8)  .0076(7)  .0145(8)
  C12  .0501(11)  .0620(12)  .0455(10)  -.0187(9)  -.0054(8)  -.0097(8)
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 C7 . 1.2367(18) y
  O2 C2 . 1.3641(16) y
  O2 C9 . 1.4376(18) y
  O3 C10 . 1.3540(17) y
  O3 C3 . 1.4010(16) y
  O4 C10 . 1.1931(17) y
  O5 C4 . 1.3503(16) y
  O5 C12 . 1.4368(19) y
  O6 C6 . 1.3510(17) y
  C1 C6 . 1.412(2) ?
  C1 C2 . 1.4156(19) ?
  C1 C7 . 1.470(2) ?
  C2 C3 . 1.3700(19) ?
  C3 C4 . 1.3933(19) ?
  C4 C5 . 1.384(2) ?
  C5 C6 . 1.382(2) ?
  C7 C8 . 1.492(2) ?
  C10 C11 . 1.491(2) ?